FMO DATABASE

FMODB ID: 3QY8L

Calculation Name: 4CLC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4CLC

Chain ID: A

ChEMBL ID:

UniProt ID: P38276

Base Structure: X-ray

Registration Date: 2023-06-20

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

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	169
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1829376.944078
FMO2-HF: Nuclear repulsion	1761317.877715
FMO2-HF: Total energy	-68059.066364
FMO2-MP2: Total energy	-68256.77765

3D Structure Molmil

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(A:2:VAL)

Summations of interaction energy for fragment #1(A:2:VAL)

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.
-11.36	-2.975	2.317	-3.358	-7.346	-0.01

Interaction energy analysis for fragmet #1(A:2:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.027 / q_NPA : 0.008

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	A	4	LEU	0	0.004	0.013	3.360	-1.075	1.153	-0.009	-1.014	-1.205	0.003
4	A	5	ASP	-1	-0.742	-0.877	5.479	0.496	0.496	0.000	0.000	0.000	0.000
5	A	6	LYS	1	0.903	0.939	7.931	-0.432	-0.432	0.000	0.000	0.000	0.000
6	A	7	LYS	1	0.969	0.984	11.355	-0.346	-0.346	0.000	0.000	0.000	0.000
7	A	8	LEU	0	0.016	0.012	9.329	-0.068	-0.068	0.000	0.000	0.000	0.000
8	A	9	LEU	0	0.056	0.026	8.950	-0.056	-0.056	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.822	-0.903	11.704	0.072	0.072	0.000	0.000	0.000	0.000
10	A	11	ARG	1	0.784	0.888	15.000	-0.282	-0.282	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.030	-0.019	11.293	-0.027	-0.027	0.000	0.000	0.000	0.000
12	A	13	THR	0	-0.041	-0.031	14.725	-0.035	-0.035	0.000	0.000	0.000	0.000
13	A	14	SER	0	-0.061	-0.059	16.979	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	15	ARG	1	0.775	0.874	17.960	-0.030	-0.030	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.858	0.929	19.704	-0.136	-0.136	0.000	0.000	0.000	0.000
16	A	17	VAL	0	-0.057	-0.017	15.557	0.010	0.010	0.000	0.000	0.000	0.000
17	A	18	PRO	0	0.041	0.024	18.885	-0.018	-0.018	0.000	0.000	0.000	0.000
18	A	19	LEU	0	0.031	-0.005	19.797	0.009	0.009	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.867	-0.927	20.075	0.068	0.068	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.757	-0.843	16.155	0.230	0.230	0.000	0.000	0.000	0.000
21	A	22	LEU	0	-0.032	-0.017	15.307	0.011	0.011	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.780	-0.885	15.621	0.020	0.020	0.000	0.000	0.000	0.000
23	A	24	ASP	-1	-0.809	-0.883	16.645	0.117	0.117	0.000	0.000	0.000	0.000
24	A	25	MET	0	-0.036	-0.025	10.602	0.002	0.002	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.724	-0.858	12.463	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.820	0.928	14.156	-0.105	-0.105	0.000	0.000	0.000	0.000
27	A	28	ARG	1	0.794	0.887	12.179	-0.175	-0.175	0.000	0.000	0.000	0.000
28	A	29	CYS	0	-0.060	-0.007	10.577	0.001	0.001	0.000	0.000	0.000	0.000
29	A	30	PHE	0	-0.036	-0.025	12.243	-0.019	-0.019	0.000	0.000	0.000	0.000
30	A	31	LEU	0	0.052	0.023	11.556	-0.021	-0.021	0.000	0.000	0.000	0.000
31	A	32	SER	0	0.013	0.015	15.176	0.013	0.013	0.000	0.000	0.000	0.000
32	A	33	THR	0	-0.028	-0.018	16.312	0.025	0.025	0.000	0.000	0.000	0.000
33	A	34	PHE	0	0.007	-0.008	14.285	-0.027	-0.027	0.000	0.000	0.000	0.000
34	A	35	THR	0	-0.031	-0.015	17.328	0.025	0.025	0.000	0.000	0.000	0.000
35	A	36	TYR	0	0.010	-0.005	17.611	-0.020	-0.020	0.000	0.000	0.000	0.000
36	A	37	GLN	0	-0.049	-0.037	15.678	0.013	0.013	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.737	-0.864	14.195	-0.335	-0.335	0.000	0.000	0.000	0.000
38	A	39	ALA	0	-0.012	0.009	12.805	-0.083	-0.083	0.000	0.000	0.000	0.000
39	A	40	PHE	0	-0.029	-0.015	12.934	-0.067	-0.067	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.798	-0.896	11.404	-0.579	-0.579	0.000	0.000	0.000	0.000
41	A	42	LEU	0	-0.023	-0.014	7.457	-0.176	-0.176	0.000	0.000	0.000	0.000
42	A	43	GLY	0	0.017	-0.014	8.078	-0.211	-0.211	0.000	0.000	0.000	0.000
43	A	44	THR	0	-0.068	-0.059	9.458	-0.124	-0.124	0.000	0.000	0.000	0.000
44	A	45	TYR	0	0.007	0.032	2.990	-2.786	-1.055	0.701	-0.801	-1.631	-0.010
45	A	46	ILE	0	0.024	0.001	4.983	-0.605	-0.605	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.859	0.929	6.030	0.643	0.643	0.000	0.000	0.000	0.000
47	A	48	ASN	0	-0.046	-0.050	5.873	0.305	0.305	0.000	0.000	0.000	0.000
48	A	49	ALA	0	0.118	0.084	2.733	-0.590	-0.015	0.194	-0.197	-0.573	0.000
49	A	50	VAL	0	-0.011	-0.011	4.483	0.250	0.282	-0.001	-0.004	-0.026	0.000
50	A	51	LYS	1	0.807	0.897	7.043	0.869	0.869	0.000	0.000	0.000	0.000
51	A	52	GLU	-1	-0.901	-0.945	4.327	-3.300	-3.150	-0.001	-0.018	-0.132	0.000
52	A	53	ASN	0	-0.104	-0.077	3.340	0.726	1.281	0.009	-0.270	-0.293	0.000
53	A	54	PHE	0	-0.032	-0.018	6.688	0.281	0.281	0.000	0.000	0.000	0.000
54	A	55	PRO	0	0.031	0.026	10.345	0.043	0.043	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.902	-0.937	12.563	-0.165	-0.165	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.848	0.904	13.140	0.259	0.259	0.000	0.000	0.000	0.000
57	A	58	PRO	0	-0.057	0.004	13.813	-0.065	-0.065	0.000	0.000	0.000	0.000
58	A	59	VAL	0	-0.004	-0.011	10.532	0.024	0.024	0.000	0.000	0.000	0.000
59	A	60	ALA	0	-0.030	-0.002	13.857	-0.038	-0.038	0.000	0.000	0.000	0.000
60	A	61	ILE	0	0.020	0.004	9.460	0.024	0.024	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.781	-0.871	12.792	-0.246	-0.246	0.000	0.000	0.000	0.000
62	A	63	ILE	0	0.034	0.025	11.334	0.003	0.003	0.000	0.000	0.000	0.000
63	A	64	SER	0	-0.016	-0.026	15.446	0.020	0.020	0.000	0.000	0.000	0.000
64	A	65	LEU	0	0.052	0.033	18.710	0.002	0.002	0.000	0.000	0.000	0.000
65	A	66	PRO	0	0.058	0.017	21.292	0.002	0.002	0.000	0.000	0.000	0.000
66	A	67	ASN	0	-0.016	-0.011	23.150	0.000	0.000	0.000	0.000	0.000	0.000
67	A	68	GLY	0	-0.025	-0.015	23.678	0.006	0.006	0.000	0.000	0.000	0.000
68	A	69	HIS	0	-0.022	-0.004	23.652	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	70	CYS	0	-0.027	-0.008	19.472	-0.016	-0.016	0.000	0.000	0.000	0.000
70	A	71	LEU	0	0.001	0.007	17.655	0.005	0.005	0.000	0.000	0.000	0.000
71	A	72	PHE	0	0.001	0.011	12.389	-0.024	-0.024	0.000	0.000	0.000	0.000
72	A	73	ARG	1	0.836	0.891	16.375	0.275	0.275	0.000	0.000	0.000	0.000
73	A	74	THR	0	-0.030	-0.003	12.950	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	75	VAL	0	0.067	0.025	15.170	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	76	THR	0	0.002	0.006	10.833	0.018	0.018	0.000	0.000	0.000	0.000
76	A	77	TYR	0	0.010	0.000	13.729	-0.029	-0.029	0.000	0.000	0.000	0.000
77	A	78	GLY	0	0.020	0.027	16.543	0.019	0.019	0.000	0.000	0.000	0.000
78	A	79	GLY	0	0.034	0.000	19.385	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	80	SER	0	-0.003	0.010	18.768	0.000	0.000	0.000	0.000	0.000	0.000
80	A	81	ALA	0	-0.003	-0.015	20.479	0.018	0.018	0.000	0.000	0.000	0.000
81	A	82	LEU	0	0.061	0.019	22.170	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	83	ASP	-1	-0.852	-0.931	23.087	-0.134	-0.134	0.000	0.000	0.000	0.000
83	A	84	ASN	0	0.010	0.004	17.708	0.003	0.003	0.000	0.000	0.000	0.000
84	A	85	ASP	-1	-0.814	-0.895	19.515	-0.226	-0.226	0.000	0.000	0.000	0.000
85	A	86	PHE	0	0.008	-0.003	21.547	0.006	0.006	0.000	0.000	0.000	0.000
86	A	87	TRP	0	-0.030	-0.015	18.761	0.014	0.014	0.000	0.000	0.000	0.000
87	A	88	ILE	0	-0.018	-0.013	16.173	0.008	0.008	0.000	0.000	0.000	0.000
88	A	89	GLN	0	0.002	-0.007	18.675	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	90	ARG	1	0.886	0.948	22.026	0.103	0.103	0.000	0.000	0.000	0.000
90	A	91	LYS	1	0.730	0.871	14.616	0.199	0.199	0.000	0.000	0.000	0.000
91	A	92	LYS	1	0.872	0.927	18.341	0.220	0.220	0.000	0.000	0.000	0.000
92	A	93	LYS	1	0.850	0.913	19.285	0.095	0.095	0.000	0.000	0.000	0.000
93	A	94	THR	0	-0.047	-0.041	20.980	0.011	0.011	0.000	0.000	0.000	0.000
94	A	95	ALA	0	0.015	0.008	18.099	0.011	0.011	0.000	0.000	0.000	0.000
95	A	96	LEU	0	-0.010	-0.003	20.058	0.009	0.009	0.000	0.000	0.000	0.000
96	A	97	ARG	1	0.878	0.969	22.202	0.058	0.058	0.000	0.000	0.000	0.000
97	A	98	PHE	0	-0.030	-0.047	23.389	0.008	0.008	0.000	0.000	0.000	0.000
98	A	99	GLY	0	0.032	0.035	22.269	0.010	0.010	0.000	0.000	0.000	0.000
99	A	100	HIS	1	0.839	0.922	19.161	0.010	0.010	0.000	0.000	0.000	0.000
100	A	101	SER	0	-0.015	-0.021	14.887	-0.018	-0.018	0.000	0.000	0.000	0.000
101	A	102	SER	0	-0.021	-0.012	16.535	0.004	0.004	0.000	0.000	0.000	0.000
102	A	103	PHE	0	0.025	0.023	14.923	0.006	0.006	0.000	0.000	0.000	0.000
103	A	104	TYR	0	-0.034	-0.030	17.012	0.005	0.005	0.000	0.000	0.000	0.000
104	A	105	MET	0	-0.034	-0.002	18.952	0.010	0.010	0.000	0.000	0.000	0.000
105	A	106	GLY	0	0.015	0.012	20.495	0.001	0.001	0.000	0.000	0.000	0.000
106	A	107	CYS	0	-0.042	-0.020	19.100	0.008	0.008	0.000	0.000	0.000	0.000
107	A	108	LYS	1	0.948	0.976	22.085	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	109	LYS	1	0.797	0.891	24.452	0.018	0.018	0.000	0.000	0.000	0.000
109	A	110	GLY	0	0.007	0.017	25.159	0.002	0.002	0.000	0.000	0.000	0.000
110	A	111	ASP	-1	-0.886	-0.938	26.664	0.000	0.000	0.000	0.000	0.000	0.000
111	A	112	LYS	1	0.861	0.944	29.046	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	113	THR	0	-0.005	-0.033	29.264	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	114	PRO	0	-0.025	-0.018	27.013	0.003	0.003	0.000	0.000	0.000	0.000
114	A	115	GLU	-1	-0.768	-0.847	29.478	-0.042	-0.042	0.000	0.000	0.000	0.000
115	A	116	GLU	-1	-0.822	-0.892	33.060	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	117	LYS	1	0.863	0.933	28.816	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	118	PHE	0	-0.055	-0.048	26.203	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	119	PHE	0	-0.019	0.012	30.844	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	120	VAL	0	-0.042	-0.019	28.242	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	121	ASP	-1	-0.764	-0.868	31.332	-0.054	-0.054	0.000	0.000	0.000	0.000
121	A	122	SER	0	0.028	-0.026	28.189	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	123	LYS	1	0.805	0.876	27.286	0.047	0.047	0.000	0.000	0.000	0.000
123	A	124	GLU	-1	-0.848	-0.894	27.763	-0.078	-0.078	0.000	0.000	0.000	0.000
124	A	125	TYR	0	-0.037	-0.020	24.758	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	126	ALA	0	-0.025	-0.012	21.024	0.006	0.006	0.000	0.000	0.000	0.000
126	A	127	PHE	0	0.015	0.002	20.828	0.000	0.000	0.000	0.000	0.000	0.000
127	A	128	HIS	0	-0.020	-0.041	17.875	0.006	0.006	0.000	0.000	0.000	0.000
128	A	129	GLY	0	0.053	0.012	15.017	0.006	0.006	0.000	0.000	0.000	0.000
129	A	130	GLY	0	0.042	0.039	11.576	-0.011	-0.011	0.000	0.000	0.000	0.000
130	A	131	ALA	0	-0.032	0.000	12.272	-0.046	-0.046	0.000	0.000	0.000	0.000
131	A	132	VAL	0	-0.017	-0.034	10.762	0.050	0.050	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.014	-0.005	13.432	-0.040	-0.040	0.000	0.000	0.000	0.000
133	A	134	ILE	0	0.009	0.016	12.676	0.011	0.011	0.000	0.000	0.000	0.000
134	A	135	GLN	0	0.050	0.006	14.701	0.010	0.010	0.000	0.000	0.000	0.000
135	A	136	SER	0	-0.004	-0.015	16.720	-0.023	-0.023	0.000	0.000	0.000	0.000
136	A	137	GLU	-1	-0.782	-0.861	18.849	-0.037	-0.037	0.000	0.000	0.000	0.000
137	A	138	ARG	1	0.794	0.880	20.527	0.060	0.060	0.000	0.000	0.000	0.000
138	A	139	SER	0	-0.037	-0.024	23.185	0.001	0.001	0.000	0.000	0.000	0.000
139	A	140	ASP	-1	-0.850	-0.912	23.295	-0.014	-0.014	0.000	0.000	0.000	0.000
140	A	141	TYR	0	-0.118	-0.057	23.595	0.001	0.001	0.000	0.000	0.000	0.000
141	A	142	PRO	0	-0.010	-0.002	19.229	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	143	TYR	0	-0.025	-0.005	17.018	0.004	0.004	0.000	0.000	0.000	0.000
143	A	144	ALA	0	-0.035	-0.022	16.945	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	145	CYS	0	-0.058	-0.013	15.883	0.019	0.019	0.000	0.000	0.000	0.000
145	A	146	LEU	0	0.042	0.040	8.457	-0.022	-0.022	0.000	0.000	0.000	0.000
146	A	147	THR	0	-0.043	-0.033	13.133	0.063	0.063	0.000	0.000	0.000	0.000
147	A	148	ILE	0	-0.009	0.022	7.659	-0.048	-0.048	0.000	0.000	0.000	0.000
148	A	149	SER	0	-0.007	-0.011	11.869	0.076	0.076	0.000	0.000	0.000	0.000
149	A	150	GLY	0	0.049	0.021	14.308	-0.036	-0.036	0.000	0.000	0.000	0.000
150	A	151	LEU	0	-0.025	0.004	8.733	0.002	0.002	0.000	0.000	0.000	0.000
151	A	152	LYS	1	0.818	0.910	12.913	0.079	0.079	0.000	0.000	0.000	0.000
152	A	153	GLN	0	0.046	0.033	15.042	0.005	0.005	0.000	0.000	0.000	0.000
153	A	154	GLU	-1	-0.780	-0.889	12.890	-0.019	-0.019	0.000	0.000	0.000	0.000
154	A	155	GLU	-1	-0.840	-0.926	8.980	-0.051	-0.051	0.000	0.000	0.000	0.000
155	A	156	ASP	-1	-0.764	-0.890	8.310	-0.299	-0.299	0.000	0.000	0.000	0.000
156	A	157	HIS	0	0.011	-0.009	9.395	-0.070	-0.070	0.000	0.000	0.000	0.000
157	A	158	LEU	0	0.007	0.000	6.478	-0.016	-0.016	0.000	0.000	0.000	0.000
158	A	159	MET	0	0.020	0.026	3.403	-0.432	0.197	0.487	-0.198	-0.918	0.000
159	A	160	ALA	0	0.003	0.017	4.353	-0.305	-0.188	-0.001	-0.016	-0.100	0.000
160	A	161	LEU	0	-0.013	-0.010	6.805	-0.057	-0.057	0.000	0.000	0.000	0.000
161	A	162	SER	0	-0.016	-0.026	2.881	-0.388	0.046	0.195	-0.148	-0.482	0.000
162	A	163	SER	0	-0.054	-0.031	2.538	-1.248	-0.065	0.399	-0.468	-1.115	-0.002
163	A	164	LEU	0	0.060	0.027	3.796	-0.377	-0.207	0.020	-0.019	-0.172	0.000
164	A	165	ILE	0	0.005	-0.002	6.737	0.003	0.003	0.000	0.000	0.000	0.000
165	A	166	ALA	0	-0.089	-0.066	2.833	-0.509	-0.015	0.325	-0.200	-0.618	-0.001
166	A	167	PHE	0	0.017	0.013	4.689	-0.238	-0.151	-0.001	-0.005	-0.081	0.000
167	A	168	ALA	0	-0.008	-0.002	6.786	0.105	0.105	0.000	0.000	0.000	0.000
168	A	169	ASN	0	-0.118	-0.042	7.999	0.046	0.046	0.000	0.000	0.000	0.000
169	A	170	GLU	-1	-0.942	-0.964	8.351	-0.427	-0.427	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:VAL)