FMO DATABASE

FMODB ID: KGVZ3

Calculation Name: 3C7U-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3C7U

Chain ID: B

ChEMBL ID:

UniProt ID: P62593

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptHSide
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	163
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1479421.935908
FMO2-HF: Nuclear repulsion	1417390.588524
FMO2-HF: Total energy	-62031.347384
FMO2-MP2: Total energy	-62209.753999

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(B:1:ALA)

Summations of interaction energy for fragment #1(B:1:ALA)

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.
-2.952	-1.052	-0.014	-1.008	-0.878	0.002

Interaction energy analysis for fragmet #1(B:1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.032 / q_NPA : 0.005

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	B	3	VAL	0	0.026	0.026	3.830	-1.923	-0.447	-0.020	-0.827	-0.630	0.003
4	B	4	MET	0	-0.006	0.019	7.041	-0.294	-0.294	0.000	0.000	0.000	0.000
5	B	5	THR	0	0.029	-0.008	8.828	0.176	0.176	0.000	0.000	0.000	0.000
6	B	6	GLY	0	0.083	0.031	11.634	-0.024	-0.024	0.000	0.000	0.000	0.000
7	B	7	ALA	0	-0.013	-0.008	11.254	0.007	0.007	0.000	0.000	0.000	0.000
8	B	8	LYS	1	0.865	0.929	5.202	2.841	2.841	0.000	0.000	0.000	0.000
9	B	9	PHE	0	0.029	0.009	11.603	0.027	0.027	0.000	0.000	0.000	0.000
10	B	10	THR	0	-0.058	-0.038	15.093	0.045	0.045	0.000	0.000	0.000	0.000
11	B	11	GLN	0	-0.035	-0.014	11.123	-0.071	-0.071	0.000	0.000	0.000	0.000
12	B	12	ILE	0	0.040	0.035	12.998	0.020	0.020	0.000	0.000	0.000	0.000
13	B	13	GLN	0	-0.015	-0.027	16.171	0.039	0.039	0.000	0.000	0.000	0.000
14	B	14	PHE	0	0.033	0.005	19.897	-0.017	-0.017	0.000	0.000	0.000	0.000
15	B	15	GLY	0	0.006	0.010	23.018	0.004	0.004	0.000	0.000	0.000	0.000
16	B	16	MET	0	-0.083	0.002	16.361	-0.017	-0.017	0.000	0.000	0.000	0.000
17	B	17	THR	0	0.039	0.000	19.364	0.004	0.004	0.000	0.000	0.000	0.000
18	B	18	ARG	1	0.813	0.865	18.103	0.212	0.212	0.000	0.000	0.000	0.000
19	B	19	GLN	0	-0.026	-0.026	13.307	0.015	0.015	0.000	0.000	0.000	0.000
20	B	20	GLN	0	0.064	0.049	14.173	-0.053	-0.053	0.000	0.000	0.000	0.000
21	B	21	VAL	0	0.010	0.012	13.361	-0.083	-0.083	0.000	0.000	0.000	0.000
22	B	22	LEU	0	0.000	-0.005	11.581	-0.105	-0.105	0.000	0.000	0.000	0.000
23	B	23	ASP	-1	-0.895	-0.922	9.617	-0.956	-0.956	0.000	0.000	0.000	0.000
24	B	24	ILE	0	-0.046	-0.020	8.421	-0.289	-0.289	0.000	0.000	0.000	0.000
25	B	25	ALA	0	-0.007	-0.022	8.260	-0.246	-0.246	0.000	0.000	0.000	0.000
26	B	26	GLY	0	0.015	0.026	5.816	-0.432	-0.432	0.000	0.000	0.000	0.000
27	B	27	ALA	0	0.058	0.011	6.670	0.271	0.271	0.000	0.000	0.000	0.000
28	B	28	GLU	-1	-0.902	-0.949	3.710	-2.624	-2.200	0.006	-0.181	-0.248	-0.001
29	B	29	ASN	0	-0.079	-0.051	5.256	0.609	0.609	0.000	0.000	0.000	0.000
30	B	30	CYS	0	-0.084	-0.033	9.074	0.071	0.071	0.000	0.000	0.000	0.000
31	B	31	GLU	-1	-0.858	-0.915	12.236	-0.226	-0.226	0.000	0.000	0.000	0.000
32	B	32	THR	0	-0.014	-0.034	15.610	-0.002	-0.002	0.000	0.000	0.000	0.000
33	B	33	GLY	0	0.024	0.023	18.957	0.012	0.012	0.000	0.000	0.000	0.000
34	B	34	GLY	0	0.011	-0.008	22.211	-0.003	-0.003	0.000	0.000	0.000	0.000
35	B	35	SER	0	-0.018	-0.028	23.339	0.007	0.007	0.000	0.000	0.000	0.000
36	B	36	PHE	0	0.017	0.016	19.539	0.003	0.003	0.000	0.000	0.000	0.000
37	B	37	GLY	0	0.012	0.023	23.040	-0.005	-0.005	0.000	0.000	0.000	0.000
38	B	38	ASP	-1	-0.846	-0.918	23.201	-0.200	-0.200	0.000	0.000	0.000	0.000
39	B	39	SER	0	-0.009	0.017	21.234	-0.018	-0.018	0.000	0.000	0.000	0.000
40	B	40	ILE	0	-0.059	-0.015	14.939	-0.006	-0.006	0.000	0.000	0.000	0.000
41	B	41	HIS	0	-0.010	0.019	16.626	0.005	0.005	0.000	0.000	0.000	0.000
42	B	43	ARG	1	0.908	0.945	11.007	0.399	0.399	0.000	0.000	0.000	0.000
43	B	44	GLY	0	0.038	0.011	10.539	-0.137	-0.137	0.000	0.000	0.000	0.000
44	B	45	HIS	0	-0.053	-0.035	11.447	0.039	0.039	0.000	0.000	0.000	0.000
45	B	46	ALA	0	0.007	-0.003	12.237	-0.024	-0.024	0.000	0.000	0.000	0.000
46	B	47	ALA	0	-0.011	-0.015	15.150	0.020	0.020	0.000	0.000	0.000	0.000
47	B	48	GLY	0	-0.041	-0.016	18.440	-0.014	-0.014	0.000	0.000	0.000	0.000
48	B	49	ASP	-1	-0.891	-0.950	21.845	-0.027	-0.027	0.000	0.000	0.000	0.000
49	B	50	TYR	0	-0.095	-0.060	17.791	0.001	0.001	0.000	0.000	0.000	0.000
50	B	51	TYR	0	-0.008	0.002	13.527	0.023	0.023	0.000	0.000	0.000	0.000
51	B	52	ALA	0	0.007	0.017	14.773	-0.003	-0.003	0.000	0.000	0.000	0.000
52	B	53	TYR	0	-0.080	-0.058	14.959	-0.042	-0.042	0.000	0.000	0.000	0.000
53	B	54	ALA	0	0.015	-0.005	15.044	0.023	0.023	0.000	0.000	0.000	0.000
54	B	55	THR	0	0.003	-0.003	16.661	-0.023	-0.023	0.000	0.000	0.000	0.000
55	B	56	PHE	0	-0.017	-0.012	14.407	0.018	0.018	0.000	0.000	0.000	0.000
56	B	57	GLY	0	0.061	0.032	19.658	-0.001	-0.001	0.000	0.000	0.000	0.000
57	B	58	PHE	0	-0.008	-0.032	18.612	-0.018	-0.018	0.000	0.000	0.000	0.000
58	B	59	THR	0	0.038	0.019	24.429	0.008	0.008	0.000	0.000	0.000	0.000
59	B	60	SER	0	0.005	0.009	26.898	0.013	0.013	0.000	0.000	0.000	0.000
60	B	61	ALA	0	0.063	0.024	26.080	-0.014	-0.014	0.000	0.000	0.000	0.000
61	B	62	ALA	0	0.002	0.022	26.041	-0.006	-0.006	0.000	0.000	0.000	0.000
62	B	63	ALA	0	0.029	-0.003	23.392	-0.014	-0.014	0.000	0.000	0.000	0.000
63	B	64	ASP	-1	-0.912	-0.957	22.797	-0.196	-0.196	0.000	0.000	0.000	0.000
64	B	65	ALA	0	-0.036	0.015	24.556	0.007	0.007	0.000	0.000	0.000	0.000
65	B	66	LYS	1	0.818	0.888	23.441	0.176	0.176	0.000	0.000	0.000	0.000
66	B	67	VAL	0	-0.020	0.008	19.406	0.013	0.013	0.000	0.000	0.000	0.000
67	B	68	ASP	-1	-0.821	-0.924	22.837	-0.163	-0.163	0.000	0.000	0.000	0.000
68	B	69	SER	0	-0.003	0.002	23.926	0.015	0.015	0.000	0.000	0.000	0.000
69	B	70	LYS	1	0.783	0.892	18.524	0.254	0.254	0.000	0.000	0.000	0.000
70	B	71	SER	0	0.024	0.012	20.742	0.031	0.031	0.000	0.000	0.000	0.000
71	B	72	GLN	0	0.015	-0.006	18.418	-0.035	-0.035	0.000	0.000	0.000	0.000
72	B	73	GLU	-1	-0.847	-0.895	19.339	-0.077	-0.077	0.000	0.000	0.000	0.000
73	B	74	LYS	1	0.841	0.919	18.722	0.036	0.036	0.000	0.000	0.000	0.000
74	B	75	LEU	0	0.003	0.030	13.571	0.004	0.004	0.000	0.000	0.000	0.000
75	B	76	LEU	0	-0.045	-0.018	16.771	0.014	0.014	0.000	0.000	0.000	0.000
76	B	77	ALA	0	0.027	0.027	19.380	0.012	0.012	0.000	0.000	0.000	0.000
77	B	78	PRO	0	-0.037	-0.008	21.662	-0.007	-0.007	0.000	0.000	0.000	0.000
78	B	79	SER	0	-0.001	-0.011	24.695	0.009	0.009	0.000	0.000	0.000	0.000
79	B	80	ALA	0	-0.003	-0.012	25.643	0.010	0.010	0.000	0.000	0.000	0.000
80	B	81	PRO	0	-0.022	0.008	27.822	-0.004	-0.004	0.000	0.000	0.000	0.000
81	B	82	THR	0	0.004	-0.004	30.673	0.005	0.005	0.000	0.000	0.000	0.000
82	B	83	LEU	0	-0.008	0.016	33.622	0.001	0.001	0.000	0.000	0.000	0.000
83	B	84	THR	0	0.061	0.016	35.556	0.003	0.003	0.000	0.000	0.000	0.000
84	B	85	LEU	0	0.048	0.020	38.424	-0.003	-0.003	0.000	0.000	0.000	0.000
85	B	86	ALA	0	-0.005	-0.008	40.470	-0.002	-0.002	0.000	0.000	0.000	0.000
86	B	87	LYS	1	0.897	0.951	37.647	0.016	0.016	0.000	0.000	0.000	0.000
87	B	88	PHE	0	0.052	0.020	37.317	-0.003	-0.003	0.000	0.000	0.000	0.000
88	B	89	ASN	0	-0.039	-0.028	39.954	-0.004	-0.004	0.000	0.000	0.000	0.000
89	B	90	GLN	0	-0.014	0.002	43.147	-0.001	-0.001	0.000	0.000	0.000	0.000
90	B	91	VAL	0	-0.011	0.010	38.529	-0.001	-0.001	0.000	0.000	0.000	0.000
91	B	92	THR	0	0.034	0.001	41.849	0.001	0.001	0.000	0.000	0.000	0.000
92	B	93	VAL	0	0.004	-0.013	42.354	-0.002	-0.002	0.000	0.000	0.000	0.000
93	B	94	GLY	0	0.007	0.013	42.559	0.002	0.002	0.000	0.000	0.000	0.000
94	B	95	MET	0	-0.054	0.025	41.062	-0.001	-0.001	0.000	0.000	0.000	0.000
95	B	96	THR	0	0.051	0.012	39.476	-0.004	-0.004	0.000	0.000	0.000	0.000
96	B	97	ARG	1	1.003	0.993	28.797	0.089	0.089	0.000	0.000	0.000	0.000
97	B	98	ALA	0	-0.016	-0.012	35.975	0.001	0.001	0.000	0.000	0.000	0.000
98	B	99	GLN	0	0.060	0.044	37.516	0.001	0.001	0.000	0.000	0.000	0.000
99	B	100	VAL	0	0.047	0.027	35.776	0.003	0.003	0.000	0.000	0.000	0.000
100	B	101	LEU	0	-0.003	-0.007	31.666	0.002	0.002	0.000	0.000	0.000	0.000
101	B	102	ALA	0	-0.023	0.002	35.475	0.003	0.003	0.000	0.000	0.000	0.000
102	B	103	THR	0	-0.037	-0.006	38.487	0.004	0.004	0.000	0.000	0.000	0.000
103	B	104	VAL	0	-0.030	-0.032	34.104	0.003	0.003	0.000	0.000	0.000	0.000
104	B	105	GLY	0	-0.006	0.031	34.656	0.003	0.003	0.000	0.000	0.000	0.000
105	B	106	GLN	0	0.016	-0.030	32.459	-0.007	-0.007	0.000	0.000	0.000	0.000
106	B	107	GLY	0	0.023	0.026	29.027	-0.006	-0.006	0.000	0.000	0.000	0.000
107	B	108	SER	0	-0.002	-0.016	28.653	0.003	0.003	0.000	0.000	0.000	0.000
108	B	109	CYS	0	-0.135	-0.056	28.069	-0.001	-0.001	0.000	0.000	0.000	0.000
109	B	110	THR	0	0.010	0.020	23.247	-0.005	-0.005	0.000	0.000	0.000	0.000
110	B	111	THR	0	0.015	-0.009	23.555	0.012	0.012	0.000	0.000	0.000	0.000
111	B	112	TRP	0	-0.065	0.014	23.299	-0.006	-0.006	0.000	0.000	0.000	0.000
112	B	113	SER	0	0.008	-0.031	23.798	-0.015	-0.015	0.000	0.000	0.000	0.000
113	B	114	GLU	-1	-0.861	-0.908	25.252	-0.132	-0.132	0.000	0.000	0.000	0.000
114	B	115	TYR	0	-0.009	-0.005	25.903	-0.012	-0.012	0.000	0.000	0.000	0.000
115	B	116	TYR	0	-0.030	-0.044	26.894	0.018	0.018	0.000	0.000	0.000	0.000
116	B	117	PRO	0	0.057	0.030	30.449	-0.006	-0.006	0.000	0.000	0.000	0.000
117	B	118	ALA	0	-0.012	-0.001	32.687	0.001	0.001	0.000	0.000	0.000	0.000
118	B	119	TYR	0	0.037	0.047	26.403	0.000	0.000	0.000	0.000	0.000	0.000
119	B	120	PRO	0	-0.042	-0.039	30.149	0.001	0.001	0.000	0.000	0.000	0.000
120	B	121	SER	0	-0.032	-0.014	31.317	0.004	0.004	0.000	0.000	0.000	0.000
121	B	122	THR	0	0.020	-0.010	31.905	-0.005	-0.005	0.000	0.000	0.000	0.000
122	B	123	ALA	0	-0.061	-0.033	33.973	0.003	0.003	0.000	0.000	0.000	0.000
123	B	124	GLY	0	0.044	0.021	35.931	-0.004	-0.004	0.000	0.000	0.000	0.000
124	B	125	VAL	0	-0.049	-0.007	30.819	-0.003	-0.003	0.000	0.000	0.000	0.000
125	B	126	THR	0	-0.022	0.000	30.929	0.008	0.008	0.000	0.000	0.000	0.000
126	B	127	LEU	0	-0.037	-0.026	28.279	-0.009	-0.009	0.000	0.000	0.000	0.000
127	B	128	SER	0	-0.021	-0.024	28.788	0.008	0.008	0.000	0.000	0.000	0.000
128	B	129	LEU	0	0.006	-0.004	28.092	-0.008	-0.008	0.000	0.000	0.000	0.000
129	B	130	SER	0	0.054	0.027	26.263	0.007	0.007	0.000	0.000	0.000	0.000
130	B	132	PHE	0	0.044	0.005	25.924	0.002	0.002	0.000	0.000	0.000	0.000
131	B	133	ASP	-1	-0.869	-0.938	30.508	-0.011	-0.011	0.000	0.000	0.000	0.000
132	B	134	VAL	0	-0.025	-0.022	30.877	-0.001	-0.001	0.000	0.000	0.000	0.000
133	B	135	ASP	-1	-0.903	-0.946	29.050	0.022	0.022	0.000	0.000	0.000	0.000
134	B	136	GLY	0	0.034	0.034	29.211	0.002	0.002	0.000	0.000	0.000	0.000
135	B	137	TYR	0	-0.049	-0.057	20.290	0.001	0.001	0.000	0.000	0.000	0.000
136	B	138	SER	0	0.044	0.018	23.276	0.010	0.010	0.000	0.000	0.000	0.000
137	B	139	SER	0	-0.003	-0.014	17.680	-0.007	-0.007	0.000	0.000	0.000	0.000
138	B	140	THR	0	0.031	0.007	16.834	-0.015	-0.015	0.000	0.000	0.000	0.000
139	B	141	GLY	0	0.048	0.027	19.400	0.007	0.007	0.000	0.000	0.000	0.000
140	B	142	PHE	0	-0.033	-0.001	22.989	-0.012	-0.012	0.000	0.000	0.000	0.000
141	B	143	TYR	0	-0.055	-0.040	23.970	0.006	0.006	0.000	0.000	0.000	0.000
142	B	144	ARG	1	0.927	0.970	27.933	-0.009	-0.009	0.000	0.000	0.000	0.000
143	B	145	GLY	0	0.138	0.087	31.026	0.003	0.003	0.000	0.000	0.000	0.000
144	B	146	SER	0	-0.087	-0.054	29.829	-0.004	-0.004	0.000	0.000	0.000	0.000
145	B	147	ALA	0	0.006	-0.014	31.628	0.003	0.003	0.000	0.000	0.000	0.000
146	B	148	HIS	0	-0.025	0.020	31.160	-0.009	-0.009	0.000	0.000	0.000	0.000
147	B	149	LEU	0	-0.038	-0.027	32.238	0.005	0.005	0.000	0.000	0.000	0.000
148	B	150	ALA	0	0.029	0.027	32.702	-0.007	-0.007	0.000	0.000	0.000	0.000
149	B	151	PHE	0	-0.008	-0.028	33.245	0.007	0.007	0.000	0.000	0.000	0.000
150	B	152	THR	0	0.068	0.017	34.722	-0.007	-0.007	0.000	0.000	0.000	0.000
151	B	153	ASP	-1	-0.819	-0.899	36.140	-0.071	-0.071	0.000	0.000	0.000	0.000
152	B	154	GLY	0	-0.043	-0.012	35.600	0.003	0.003	0.000	0.000	0.000	0.000
153	B	155	VAL	0	-0.016	-0.013	36.575	0.004	0.004	0.000	0.000	0.000	0.000
154	B	156	LEU	0	-0.059	-0.024	36.859	-0.003	-0.003	0.000	0.000	0.000	0.000
155	B	157	GLN	0	-0.005	-0.018	38.352	0.005	0.005	0.000	0.000	0.000	0.000
156	B	158	GLY	0	-0.001	-0.001	38.442	0.003	0.003	0.000	0.000	0.000	0.000
157	B	159	LYS	1	0.806	0.897	36.963	0.029	0.029	0.000	0.000	0.000	0.000
158	B	160	ARG	1	0.954	0.980	35.772	0.044	0.044	0.000	0.000	0.000	0.000
159	B	161	GLN	0	0.029	0.013	35.327	-0.002	-0.002	0.000	0.000	0.000	0.000
160	B	162	TRP	0	-0.021	-0.019	32.758	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	163	ASP	-1	-0.870	-0.946	34.151	-0.007	-0.007	0.000	0.000	0.000	0.000
162	B	164	LEU	0	-0.021	0.010	34.359	0.002	0.002	0.000	0.000	0.000	0.000
163	B	165	VAL	0	0.011	0.012	37.135	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:1:ALA)