FMO DATABASE

FMODB ID: 76Y4K

Calculation Name: 3CUQ-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CUQ

Chain ID: C

ChEMBL ID:

UniProt ID: Q96H20

Base Structure: X-ray

Registration Date: 2023-09-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	173
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1835160.150923
FMO2-HF: Nuclear repulsion	1763992.849931
FMO2-HF: Total energy	-71167.300991
FMO2-MP2: Total energy	-71376.751124

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(C:4:SER)

Summations of interaction energy for fragment #1(C:4:SER)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-1.135	0.625	0	-0.714	-1.046	0.002

Interaction energy analysis for fragmet #1(C:4:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.028 / q_NPA : -0.038

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	C	6	GLU	-1	-0.904	-0.937	3.827	-3.261	-1.763	-0.016	-0.630	-0.852	0.002
4	C	7	TRP	0	-0.022	-0.011	5.871	0.769	0.769	0.000	0.000	0.000	0.000
5	C	8	PRO	0	0.043	0.032	9.639	-0.028	-0.028	0.000	0.000	0.000	0.000
6	C	9	TRP	0	0.034	-0.011	12.000	0.096	0.096	0.000	0.000	0.000	0.000
7	C	10	GLN	0	0.040	0.018	14.762	-0.018	-0.018	0.000	0.000	0.000	0.000
8	C	11	TYR	0	-0.013	-0.026	13.976	0.033	0.033	0.000	0.000	0.000	0.000
9	C	12	ARG	1	0.932	0.951	11.500	0.758	0.758	0.000	0.000	0.000	0.000
10	C	13	PHE	0	0.007	0.004	17.181	0.040	0.040	0.000	0.000	0.000	0.000
11	C	14	PRO	0	0.029	-0.001	20.442	0.009	0.009	0.000	0.000	0.000	0.000
12	C	15	PRO	0	0.026	0.002	23.350	0.007	0.007	0.000	0.000	0.000	0.000
13	C	16	PHE	0	-0.020	0.009	17.537	0.015	0.015	0.000	0.000	0.000	0.000
14	C	17	PHE	0	0.001	-0.008	17.862	0.011	0.011	0.000	0.000	0.000	0.000
15	C	18	THR	0	0.012	0.015	23.376	0.019	0.019	0.000	0.000	0.000	0.000
16	C	19	LEU	0	-0.001	0.032	26.864	-0.008	-0.008	0.000	0.000	0.000	0.000
17	C	20	GLN	0	-0.007	-0.011	26.764	0.012	0.012	0.000	0.000	0.000	0.000
18	C	21	PRO	0	0.050	0.022	29.454	0.005	0.005	0.000	0.000	0.000	0.000
19	C	22	ASN	0	0.039	0.028	31.462	-0.002	-0.002	0.000	0.000	0.000	0.000
20	C	23	VAL	0	0.062	0.010	30.986	-0.007	-0.007	0.000	0.000	0.000	0.000
21	C	24	ASP	-1	-0.850	-0.909	30.158	-0.084	-0.084	0.000	0.000	0.000	0.000
22	C	25	THR	0	-0.066	-0.062	26.495	-0.014	-0.014	0.000	0.000	0.000	0.000
23	C	26	ARG	1	0.936	0.990	26.103	0.067	0.067	0.000	0.000	0.000	0.000
24	C	27	GLN	0	0.006	-0.004	25.972	-0.004	-0.004	0.000	0.000	0.000	0.000
25	C	28	LYS	1	0.939	0.977	22.617	0.151	0.151	0.000	0.000	0.000	0.000
26	C	29	GLN	0	-0.070	-0.071	21.815	-0.009	-0.009	0.000	0.000	0.000	0.000
27	C	30	LEU	0	0.027	0.002	21.359	-0.018	-0.018	0.000	0.000	0.000	0.000
28	C	31	ALA	0	0.026	0.021	21.020	0.005	0.005	0.000	0.000	0.000	0.000
29	C	32	ALA	0	-0.023	-0.019	17.522	-0.011	-0.011	0.000	0.000	0.000	0.000
30	C	33	TRP	0	-0.004	0.001	16.682	-0.041	-0.041	0.000	0.000	0.000	0.000
31	C	34	CYS	0	-0.029	-0.007	16.998	0.011	0.011	0.000	0.000	0.000	0.000
32	C	35	SER	0	0.021	0.000	14.868	0.042	0.042	0.000	0.000	0.000	0.000
33	C	36	LEU	0	-0.029	-0.004	11.241	-0.007	-0.007	0.000	0.000	0.000	0.000
34	C	37	VAL	0	0.036	0.014	12.466	0.020	0.020	0.000	0.000	0.000	0.000
35	C	38	LEU	0	0.003	0.001	13.252	0.048	0.048	0.000	0.000	0.000	0.000
36	C	39	SER	0	-0.013	-0.008	9.488	0.043	0.043	0.000	0.000	0.000	0.000
37	C	40	PHE	0	0.027	0.013	8.524	0.134	0.134	0.000	0.000	0.000	0.000
38	C	41	CYS	0	-0.030	-0.014	9.837	0.102	0.102	0.000	0.000	0.000	0.000
39	C	42	ARG	1	0.975	0.987	7.922	-0.804	-0.804	0.000	0.000	0.000	0.000
40	C	43	LEU	0	-0.055	-0.015	3.490	0.189	0.451	0.016	-0.084	-0.194	0.000
41	C	44	HIS	0	-0.055	-0.026	7.227	0.058	0.058	0.000	0.000	0.000	0.000
42	C	45	LYS	1	0.948	0.973	9.248	-0.934	-0.934	0.000	0.000	0.000	0.000
43	C	46	GLN	0	0.015	0.024	11.973	-0.084	-0.084	0.000	0.000	0.000	0.000
44	C	47	SER	0	0.044	0.030	14.851	0.004	0.004	0.000	0.000	0.000	0.000
45	C	48	SER	0	-0.032	-0.020	17.779	-0.030	-0.030	0.000	0.000	0.000	0.000
46	C	49	MET	0	0.013	0.032	16.433	-0.006	-0.006	0.000	0.000	0.000	0.000
47	C	50	THR	0	0.027	0.028	20.909	-0.008	-0.008	0.000	0.000	0.000	0.000
48	C	51	VAL	0	0.050	0.011	22.770	-0.006	-0.006	0.000	0.000	0.000	0.000
49	C	52	MET	0	-0.010	-0.004	24.283	-0.013	-0.013	0.000	0.000	0.000	0.000
50	C	53	GLU	-1	-0.930	-0.974	20.174	0.036	0.036	0.000	0.000	0.000	0.000
51	C	54	ALA	0	0.018	0.008	19.355	-0.008	-0.008	0.000	0.000	0.000	0.000
52	C	55	GLN	0	-0.079	-0.014	19.945	-0.016	-0.016	0.000	0.000	0.000	0.000
53	C	56	GLU	-1	-0.863	-0.933	21.251	-0.096	-0.096	0.000	0.000	0.000	0.000
54	C	57	SER	0	-0.066	-0.053	15.950	-0.004	-0.004	0.000	0.000	0.000	0.000
55	C	58	PRO	0	-0.018	-0.005	13.199	-0.011	-0.011	0.000	0.000	0.000	0.000
56	C	59	LEU	0	-0.040	0.009	13.833	-0.067	-0.067	0.000	0.000	0.000	0.000
57	C	60	PHE	0	0.048	0.007	15.212	-0.029	-0.029	0.000	0.000	0.000	0.000
58	C	61	ASN	0	0.046	0.010	17.846	0.000	0.000	0.000	0.000	0.000	0.000
59	C	62	ASN	0	0.035	0.052	16.494	0.002	0.002	0.000	0.000	0.000	0.000
60	C	63	VAL	0	0.069	0.022	18.328	0.016	0.016	0.000	0.000	0.000	0.000
61	C	64	LYS	1	0.914	0.947	17.283	0.202	0.202	0.000	0.000	0.000	0.000
62	C	65	LEU	0	-0.045	-0.004	19.113	0.016	0.016	0.000	0.000	0.000	0.000
63	C	66	GLN	0	-0.026	-0.009	20.956	0.015	0.015	0.000	0.000	0.000	0.000
64	C	67	ARG	1	0.885	0.950	22.124	0.167	0.167	0.000	0.000	0.000	0.000
65	C	68	LYS	1	0.999	0.995	21.634	0.083	0.083	0.000	0.000	0.000	0.000
66	C	69	LEU	0	-0.033	-0.011	21.021	0.007	0.007	0.000	0.000	0.000	0.000
67	C	70	PRO	0	0.017	0.019	23.494	0.009	0.009	0.000	0.000	0.000	0.000
68	C	71	VAL	0	0.101	0.036	26.032	-0.003	-0.003	0.000	0.000	0.000	0.000
69	C	72	GLU	-1	-0.890	-0.945	27.567	-0.065	-0.065	0.000	0.000	0.000	0.000
70	C	73	SER	0	0.011	-0.005	25.948	0.000	0.000	0.000	0.000	0.000	0.000
71	C	74	ILE	0	0.023	0.003	22.028	-0.001	-0.001	0.000	0.000	0.000	0.000
72	C	75	GLN	0	-0.011	-0.006	24.492	0.009	0.009	0.000	0.000	0.000	0.000
73	C	76	ILE	0	-0.048	-0.014	26.551	0.006	0.006	0.000	0.000	0.000	0.000
74	C	77	VAL	0	-0.013	0.009	20.466	0.003	0.003	0.000	0.000	0.000	0.000
75	C	78	LEU	0	0.000	-0.004	21.166	0.006	0.006	0.000	0.000	0.000	0.000
76	C	79	GLU	-1	-0.839	-0.897	23.855	-0.003	-0.003	0.000	0.000	0.000	0.000
77	C	80	GLU	-1	-0.909	-0.960	24.212	-0.048	-0.048	0.000	0.000	0.000	0.000
78	C	81	LEU	0	-0.023	-0.023	19.019	0.006	0.006	0.000	0.000	0.000	0.000
79	C	82	ARG	1	0.811	0.889	22.972	0.011	0.011	0.000	0.000	0.000	0.000
80	C	83	LYS	1	0.848	0.938	25.769	0.031	0.031	0.000	0.000	0.000	0.000
81	C	84	LYS	1	0.902	0.957	21.592	0.049	0.049	0.000	0.000	0.000	0.000
82	C	85	GLY	0	0.049	0.021	24.342	0.006	0.006	0.000	0.000	0.000	0.000
83	C	86	ASN	0	-0.067	-0.034	18.497	-0.012	-0.012	0.000	0.000	0.000	0.000
84	C	87	LEU	0	-0.020	0.012	20.989	0.012	0.012	0.000	0.000	0.000	0.000
85	C	88	GLU	-1	-0.802	-0.887	23.074	0.054	0.054	0.000	0.000	0.000	0.000
86	C	89	TRP	0	-0.045	-0.032	25.470	0.001	0.001	0.000	0.000	0.000	0.000
87	C	90	LEU	0	0.026	0.010	25.087	0.001	0.001	0.000	0.000	0.000	0.000
88	C	91	ASP	-1	-0.880	-0.952	29.137	0.018	0.018	0.000	0.000	0.000	0.000
89	C	92	LYS	1	0.911	0.945	31.477	-0.023	-0.023	0.000	0.000	0.000	0.000
90	C	93	SER	0	-0.021	-0.001	34.177	-0.003	-0.003	0.000	0.000	0.000	0.000
91	C	94	LYS	1	0.927	0.972	30.506	0.009	0.009	0.000	0.000	0.000	0.000
92	C	95	SER	0	0.077	0.048	29.037	-0.007	-0.007	0.000	0.000	0.000	0.000
93	C	96	SER	0	-0.040	-0.017	25.681	0.000	0.000	0.000	0.000	0.000	0.000
94	C	97	PHE	0	-0.010	-0.028	19.899	-0.003	-0.003	0.000	0.000	0.000	0.000
95	C	98	LEU	0	0.047	0.035	20.735	0.005	0.005	0.000	0.000	0.000	0.000
96	C	99	ILE	0	-0.069	-0.050	16.553	-0.018	-0.018	0.000	0.000	0.000	0.000
97	C	100	MET	0	0.037	0.017	17.827	0.028	0.028	0.000	0.000	0.000	0.000
98	C	101	TRP	0	0.009	-0.008	12.932	-0.002	-0.002	0.000	0.000	0.000	0.000
99	C	102	ARG	1	0.912	0.970	13.923	-0.273	-0.273	0.000	0.000	0.000	0.000
100	C	103	ARG	1	0.914	0.970	17.170	-0.047	-0.047	0.000	0.000	0.000	0.000
101	C	104	PRO	0	0.077	0.010	20.913	0.012	0.012	0.000	0.000	0.000	0.000
102	C	105	GLU	-1	-0.907	-0.939	23.081	0.067	0.067	0.000	0.000	0.000	0.000
103	C	106	GLU	-1	-0.898	-0.957	20.470	0.072	0.072	0.000	0.000	0.000	0.000
104	C	107	TRP	0	-0.036	-0.017	15.154	0.004	0.004	0.000	0.000	0.000	0.000
105	C	108	GLY	0	0.075	0.024	21.611	0.004	0.004	0.000	0.000	0.000	0.000
106	C	109	LYS	1	0.969	0.988	24.199	-0.075	-0.075	0.000	0.000	0.000	0.000
107	C	110	LEU	0	-0.041	-0.027	18.251	-0.006	-0.006	0.000	0.000	0.000	0.000
108	C	111	ILE	0	0.026	0.020	22.273	-0.003	-0.003	0.000	0.000	0.000	0.000
109	C	112	TYR	0	0.007	0.006	24.322	-0.008	-0.008	0.000	0.000	0.000	0.000
110	C	113	GLN	0	-0.062	-0.044	21.749	0.000	0.000	0.000	0.000	0.000	0.000
111	C	114	TRP	0	0.053	0.021	23.445	-0.009	-0.009	0.000	0.000	0.000	0.000
112	C	115	VAL	0	0.045	0.035	25.501	-0.005	-0.005	0.000	0.000	0.000	0.000
113	C	116	SER	0	-0.056	-0.038	28.827	-0.008	-0.008	0.000	0.000	0.000	0.000
114	C	117	ARG	1	0.772	0.899	22.205	-0.135	-0.135	0.000	0.000	0.000	0.000
115	C	118	SER	0	0.028	0.010	28.347	0.006	0.006	0.000	0.000	0.000	0.000
116	C	119	GLY	0	-0.046	-0.010	30.157	-0.002	-0.002	0.000	0.000	0.000	0.000
117	C	120	GLN	0	-0.009	0.004	29.595	-0.001	-0.001	0.000	0.000	0.000	0.000
118	C	121	ASN	0	-0.034	-0.023	33.135	0.000	0.000	0.000	0.000	0.000	0.000
119	C	122	ASN	0	-0.009	-0.002	34.742	0.000	0.000	0.000	0.000	0.000	0.000
120	C	123	SER	0	-0.019	-0.020	34.091	-0.003	-0.003	0.000	0.000	0.000	0.000
121	C	124	VAL	0	-0.052	-0.030	34.629	0.001	0.001	0.000	0.000	0.000	0.000
122	C	125	PHE	0	0.088	0.066	29.164	0.000	0.000	0.000	0.000	0.000	0.000
123	C	126	THR	0	-0.051	-0.002	29.165	-0.002	-0.002	0.000	0.000	0.000	0.000
124	C	127	LEU	0	0.000	-0.040	26.888	0.005	0.005	0.000	0.000	0.000	0.000
125	C	128	TYR	0	0.012	0.007	23.843	0.012	0.012	0.000	0.000	0.000	0.000
126	C	129	GLU	-1	-0.835	-0.948	24.506	0.116	0.116	0.000	0.000	0.000	0.000
127	C	130	LEU	0	0.002	0.014	24.238	0.007	0.007	0.000	0.000	0.000	0.000
128	C	131	THR	0	-0.030	-0.016	19.498	0.007	0.007	0.000	0.000	0.000	0.000
129	C	132	ASN	0	-0.038	-0.028	19.635	0.051	0.051	0.000	0.000	0.000	0.000
130	C	133	GLY	0	-0.004	0.021	21.531	-0.003	-0.003	0.000	0.000	0.000	0.000
131	C	134	GLU	-1	-0.922	-0.958	22.267	0.133	0.133	0.000	0.000	0.000	0.000
132	C	135	ASP	-1	-0.929	-0.973	23.190	0.123	0.123	0.000	0.000	0.000	0.000
133	C	136	THR	0	-0.082	-0.040	19.520	-0.004	-0.004	0.000	0.000	0.000	0.000
134	C	137	GLU	-1	-0.926	-0.970	18.359	0.220	0.220	0.000	0.000	0.000	0.000
135	C	138	ASP	-1	-0.955	-0.946	16.692	0.278	0.278	0.000	0.000	0.000	0.000
136	C	139	GLU	-1	-0.897	-0.953	17.421	0.197	0.197	0.000	0.000	0.000	0.000
137	C	140	GLU	-1	-1.007	-1.020	14.189	0.357	0.357	0.000	0.000	0.000	0.000
138	C	141	PHE	0	-0.065	-0.048	15.438	0.045	0.045	0.000	0.000	0.000	0.000
139	C	142	HIS	0	0.082	0.057	15.072	-0.035	-0.035	0.000	0.000	0.000	0.000
140	C	143	GLY	0	-0.037	-0.022	15.407	0.060	0.060	0.000	0.000	0.000	0.000
141	C	144	LEU	0	-0.112	-0.034	16.125	0.024	0.024	0.000	0.000	0.000	0.000
142	C	145	ASP	-1	-0.827	-0.935	17.796	0.184	0.184	0.000	0.000	0.000	0.000
143	C	146	GLU	-1	-0.863	-0.960	19.605	0.110	0.110	0.000	0.000	0.000	0.000
144	C	147	ALA	0	-0.030	-0.003	22.764	-0.014	-0.014	0.000	0.000	0.000	0.000
145	C	148	THR	0	-0.013	-0.022	19.482	-0.021	-0.021	0.000	0.000	0.000	0.000
146	C	149	LEU	0	0.052	0.027	21.978	-0.012	-0.012	0.000	0.000	0.000	0.000
147	C	150	LEU	0	-0.008	-0.013	23.560	-0.013	-0.013	0.000	0.000	0.000	0.000
148	C	151	ARG	1	0.836	0.909	24.660	-0.089	-0.089	0.000	0.000	0.000	0.000
149	C	152	ALA	0	0.008	0.002	23.511	-0.009	-0.009	0.000	0.000	0.000	0.000
150	C	153	LEU	0	0.040	0.014	25.503	-0.010	-0.010	0.000	0.000	0.000	0.000
151	C	154	GLN	0	-0.051	-0.027	28.646	-0.007	-0.007	0.000	0.000	0.000	0.000
152	C	155	ALA	0	-0.042	-0.008	27.924	-0.008	-0.008	0.000	0.000	0.000	0.000
153	C	156	LEU	0	0.016	0.000	27.514	-0.005	-0.005	0.000	0.000	0.000	0.000
154	C	157	GLN	0	-0.028	-0.012	30.670	-0.007	-0.007	0.000	0.000	0.000	0.000
155	C	158	GLN	0	-0.062	-0.021	33.268	-0.003	-0.003	0.000	0.000	0.000	0.000
156	C	159	GLU	-1	-0.970	-0.968	30.412	0.051	0.051	0.000	0.000	0.000	0.000
157	C	160	HIS	0	-0.069	-0.060	34.769	-0.006	-0.006	0.000	0.000	0.000	0.000
158	C	161	LYS	1	0.905	0.969	30.884	-0.059	-0.059	0.000	0.000	0.000	0.000
159	C	162	ALA	0	0.009	0.009	31.823	0.004	0.004	0.000	0.000	0.000	0.000
160	C	163	GLU	-1	-0.896	-0.933	33.877	0.043	0.043	0.000	0.000	0.000	0.000
161	C	164	ILE	0	-0.047	-0.030	31.766	0.005	0.005	0.000	0.000	0.000	0.000
162	C	165	ILE	0	-0.005	-0.014	34.498	-0.004	-0.004	0.000	0.000	0.000	0.000
163	C	166	THR	0	-0.102	-0.063	36.457	-0.001	-0.001	0.000	0.000	0.000	0.000
164	C	167	VAL	0	-0.026	-0.010	33.650	0.000	0.000	0.000	0.000	0.000	0.000
165	C	168	SER	0	-0.007	0.005	35.421	-0.001	-0.001	0.000	0.000	0.000	0.000
166	C	169	ASP	-1	-0.859	-0.908	36.697	0.054	0.054	0.000	0.000	0.000	0.000
167	C	170	GLY	0	-0.037	-0.026	33.906	0.003	0.003	0.000	0.000	0.000	0.000
168	C	171	ARG	1	0.975	0.994	28.251	-0.095	-0.095	0.000	0.000	0.000	0.000
169	C	172	GLY	0	0.017	0.003	31.542	0.007	0.007	0.000	0.000	0.000	0.000
170	C	173	VAL	0	0.012	-0.012	30.651	-0.001	-0.001	0.000	0.000	0.000	0.000
171	C	174	LYS	1	0.935	0.997	32.995	-0.051	-0.051	0.000	0.000	0.000	0.000
172	C	175	PHE	0	0.034	0.016	28.114	0.000	0.000	0.000	0.000	0.000	0.000
173	C	176	PHE	0	-0.004	-0.004	34.032	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:4:SER)