FMO DATABASE

FMODB ID: QVL4Y

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:

Apendix: None

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	163
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1478900.439583
FMO2-HF: Nuclear repulsion	1416869.67692
FMO2-HF: Total energy	-62030.762663
FMO2-MP2: Total energy	-62209.216946

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.
-2.515	-0.936	-0.015	-0.811	-0.753	0.001

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 : 0.037 / 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	B	3	VAL	0	0.033	0.033	3.830	-1.678	-0.359	-0.016	-0.702	-0.601	0.002
4	B	4	MET	0	0.012	0.029	6.974	-0.342	-0.342	0.000	0.000	0.000	0.000
5	B	5	THR	0	0.023	-0.013	8.806	0.181	0.181	0.000	0.000	0.000	0.000
6	B	6	GLY	0	0.081	0.031	11.585	-0.019	-0.019	0.000	0.000	0.000	0.000
7	B	7	ALA	0	-0.023	-0.015	11.144	0.014	0.014	0.000	0.000	0.000	0.000
8	B	8	LYS	1	0.874	0.930	5.180	2.992	2.992	0.000	0.000	0.000	0.000
9	B	9	PHE	0	0.023	0.011	11.575	0.034	0.034	0.000	0.000	0.000	0.000
10	B	10	THR	0	-0.056	-0.033	15.067	0.052	0.052	0.000	0.000	0.000	0.000
11	B	11	GLN	0	-0.041	-0.018	11.294	-0.081	-0.081	0.000	0.000	0.000	0.000
12	B	12	ILE	0	0.028	0.031	12.817	0.023	0.023	0.000	0.000	0.000	0.000
13	B	13	GLN	0	-0.028	-0.040	16.168	0.040	0.040	0.000	0.000	0.000	0.000
14	B	14	PHE	0	0.031	0.004	19.896	-0.016	-0.016	0.000	0.000	0.000	0.000
15	B	15	GLY	0	0.005	0.007	23.022	0.004	0.004	0.000	0.000	0.000	0.000
16	B	16	MET	0	-0.061	0.002	16.357	-0.015	-0.015	0.000	0.000	0.000	0.000
17	B	17	THR	0	0.053	0.019	19.181	0.002	0.002	0.000	0.000	0.000	0.000
18	B	18	ARG	1	0.889	0.921	18.131	0.218	0.218	0.000	0.000	0.000	0.000
19	B	19	GLN	0	-0.040	-0.033	13.296	0.021	0.021	0.000	0.000	0.000	0.000
20	B	20	GLN	0	0.045	0.030	14.214	-0.052	-0.052	0.000	0.000	0.000	0.000
21	B	21	VAL	0	-0.001	0.011	13.390	-0.088	-0.088	0.000	0.000	0.000	0.000
22	B	22	LEU	0	0.001	-0.008	11.618	-0.111	-0.111	0.000	0.000	0.000	0.000
23	B	23	ASP	-1	-0.889	-0.914	9.652	-0.976	-0.976	0.000	0.000	0.000	0.000
24	B	24	ILE	0	-0.040	-0.018	8.458	-0.300	-0.300	0.000	0.000	0.000	0.000
25	B	25	ALA	0	-0.026	-0.031	8.265	-0.266	-0.266	0.000	0.000	0.000	0.000
26	B	26	GLY	0	0.029	0.028	5.841	-0.439	-0.439	0.000	0.000	0.000	0.000
27	B	27	ALA	0	0.056	0.009	6.697	0.276	0.276	0.000	0.000	0.000	0.000
28	B	28	GLU	-1	-0.921	-0.959	3.946	-2.481	-2.221	0.001	-0.109	-0.152	-0.001
29	B	29	ASN	0	-0.075	-0.046	5.430	0.604	0.604	0.000	0.000	0.000	0.000
30	B	30	CYS	0	-0.104	-0.042	9.061	0.066	0.066	0.000	0.000	0.000	0.000
31	B	31	GLU	-1	-0.898	-0.950	12.233	-0.211	-0.211	0.000	0.000	0.000	0.000
32	B	32	THR	0	-0.026	-0.037	15.603	-0.006	-0.006	0.000	0.000	0.000	0.000
33	B	33	GLY	0	0.022	0.021	18.956	0.014	0.014	0.000	0.000	0.000	0.000
34	B	34	GLY	0	0.012	-0.006	22.203	-0.003	-0.003	0.000	0.000	0.000	0.000
35	B	35	SER	0	-0.017	-0.026	23.391	0.007	0.007	0.000	0.000	0.000	0.000
36	B	36	PHE	0	0.026	0.017	19.684	0.002	0.002	0.000	0.000	0.000	0.000
37	B	37	GLY	0	0.015	0.024	23.037	-0.006	-0.006	0.000	0.000	0.000	0.000
38	B	38	ASP	-1	-0.897	-0.950	23.204	-0.196	-0.196	0.000	0.000	0.000	0.000
39	B	39	SER	0	0.003	0.015	21.177	-0.020	-0.020	0.000	0.000	0.000	0.000
40	B	40	ILE	0	-0.049	-0.009	14.897	-0.003	-0.003	0.000	0.000	0.000	0.000
41	B	41	HIS	0	-0.004	0.050	16.627	0.002	0.002	0.000	0.000	0.000	0.000
42	B	43	ARG	1	0.967	0.981	11.503	0.370	0.370	0.000	0.000	0.000	0.000
43	B	44	GLY	0	0.028	0.008	10.495	-0.142	-0.142	0.000	0.000	0.000	0.000
44	B	45	HIS	0	-0.048	-0.033	11.345	0.056	0.056	0.000	0.000	0.000	0.000
45	B	46	ALA	0	0.011	-0.007	12.136	-0.025	-0.025	0.000	0.000	0.000	0.000
46	B	47	ALA	0	-0.017	-0.014	15.053	0.017	0.017	0.000	0.000	0.000	0.000
47	B	48	GLY	0	-0.047	-0.020	18.339	-0.013	-0.013	0.000	0.000	0.000	0.000
48	B	49	ASP	-1	-0.890	-0.951	21.753	-0.031	-0.031	0.000	0.000	0.000	0.000
49	B	50	TYR	0	-0.118	-0.092	17.883	0.000	0.000	0.000	0.000	0.000	0.000
50	B	51	TYR	0	-0.004	0.005	13.839	0.025	0.025	0.000	0.000	0.000	0.000
51	B	52	ALA	0	0.000	0.014	14.645	-0.001	-0.001	0.000	0.000	0.000	0.000
52	B	53	TYR	0	-0.099	-0.081	14.893	-0.041	-0.041	0.000	0.000	0.000	0.000
53	B	54	ALA	0	0.022	0.003	15.072	0.021	0.021	0.000	0.000	0.000	0.000
54	B	55	THR	0	0.013	0.003	16.666	-0.022	-0.022	0.000	0.000	0.000	0.000
55	B	56	PHE	0	-0.023	-0.017	14.607	0.016	0.016	0.000	0.000	0.000	0.000
56	B	57	GLY	0	0.062	0.027	19.678	0.001	0.001	0.000	0.000	0.000	0.000
57	B	58	PHE	0	-0.007	-0.030	18.539	-0.021	-0.021	0.000	0.000	0.000	0.000
58	B	59	THR	0	0.054	0.028	24.455	0.008	0.008	0.000	0.000	0.000	0.000
59	B	60	SER	0	-0.003	0.003	26.918	0.014	0.014	0.000	0.000	0.000	0.000
60	B	61	ALA	0	0.055	0.015	26.094	-0.015	-0.015	0.000	0.000	0.000	0.000
61	B	62	ALA	0	0.006	0.027	26.060	-0.005	-0.005	0.000	0.000	0.000	0.000
62	B	63	ALA	0	0.027	-0.009	23.388	-0.014	-0.014	0.000	0.000	0.000	0.000
63	B	64	ASP	-1	-0.934	-0.965	22.828	-0.198	-0.198	0.000	0.000	0.000	0.000
64	B	65	ALA	0	-0.036	0.004	24.640	0.005	0.005	0.000	0.000	0.000	0.000
65	B	66	LYS	1	0.811	0.896	23.459	0.189	0.189	0.000	0.000	0.000	0.000
66	B	67	VAL	0	-0.028	0.004	19.473	0.013	0.013	0.000	0.000	0.000	0.000
67	B	68	ASP	-1	-0.831	-0.928	22.853	-0.173	-0.173	0.000	0.000	0.000	0.000
68	B	69	SER	0	-0.010	0.005	23.969	0.015	0.015	0.000	0.000	0.000	0.000
69	B	70	LYS	1	0.838	0.930	18.633	0.275	0.275	0.000	0.000	0.000	0.000
70	B	71	SER	0	0.013	-0.002	20.772	0.032	0.032	0.000	0.000	0.000	0.000
71	B	72	GLN	0	0.011	-0.012	18.495	-0.041	-0.041	0.000	0.000	0.000	0.000
72	B	73	GLU	-1	-0.878	-0.893	19.329	-0.091	-0.091	0.000	0.000	0.000	0.000
73	B	74	LYS	1	0.859	0.927	18.675	0.050	0.050	0.000	0.000	0.000	0.000
74	B	75	LEU	0	0.002	0.032	13.565	0.000	0.000	0.000	0.000	0.000	0.000
75	B	76	LEU	0	-0.063	-0.027	16.771	0.009	0.009	0.000	0.000	0.000	0.000
76	B	77	ALA	0	0.033	0.020	19.327	0.014	0.014	0.000	0.000	0.000	0.000
77	B	78	PRO	0	-0.032	-0.011	21.600	-0.008	-0.008	0.000	0.000	0.000	0.000
78	B	79	SER	0	-0.005	-0.013	24.456	0.009	0.009	0.000	0.000	0.000	0.000
79	B	80	ALA	0	-0.009	-0.010	25.579	0.010	0.010	0.000	0.000	0.000	0.000
80	B	81	PRO	0	-0.016	0.008	27.736	-0.003	-0.003	0.000	0.000	0.000	0.000
81	B	82	THR	0	0.001	0.002	30.609	0.006	0.006	0.000	0.000	0.000	0.000
82	B	83	LEU	0	0.000	0.017	33.592	0.002	0.002	0.000	0.000	0.000	0.000
83	B	84	THR	0	0.059	0.018	35.496	0.003	0.003	0.000	0.000	0.000	0.000
84	B	85	LEU	0	0.054	0.019	38.329	-0.003	-0.003	0.000	0.000	0.000	0.000
85	B	86	ALA	0	-0.024	-0.013	40.437	-0.002	-0.002	0.000	0.000	0.000	0.000
86	B	87	LYS	1	0.881	0.931	37.810	0.024	0.024	0.000	0.000	0.000	0.000
87	B	88	PHE	0	0.036	0.020	36.973	-0.003	-0.003	0.000	0.000	0.000	0.000
88	B	89	ASN	0	-0.026	-0.030	39.954	-0.004	-0.004	0.000	0.000	0.000	0.000
89	B	90	GLN	0	-0.015	0.001	43.083	-0.001	-0.001	0.000	0.000	0.000	0.000
90	B	91	VAL	0	-0.007	0.024	38.456	-0.001	-0.001	0.000	0.000	0.000	0.000
91	B	92	THR	0	0.039	0.021	41.803	0.001	0.001	0.000	0.000	0.000	0.000
92	B	93	VAL	0	0.003	-0.012	42.277	-0.002	-0.002	0.000	0.000	0.000	0.000
93	B	94	GLY	0	0.003	0.009	42.531	0.003	0.003	0.000	0.000	0.000	0.000
94	B	95	MET	0	-0.031	0.017	41.141	-0.001	-0.001	0.000	0.000	0.000	0.000
95	B	96	THR	0	0.049	0.033	39.609	-0.004	-0.004	0.000	0.000	0.000	0.000
96	B	97	ARG	1	1.018	0.996	29.375	0.098	0.098	0.000	0.000	0.000	0.000
97	B	98	ALA	0	-0.026	-0.015	35.934	0.001	0.001	0.000	0.000	0.000	0.000
98	B	99	GLN	0	0.052	0.020	37.476	0.001	0.001	0.000	0.000	0.000	0.000
99	B	100	VAL	0	0.050	0.031	35.723	0.003	0.003	0.000	0.000	0.000	0.000
100	B	101	LEU	0	-0.015	-0.010	31.726	0.002	0.002	0.000	0.000	0.000	0.000
101	B	102	ALA	0	-0.019	0.005	35.427	0.003	0.003	0.000	0.000	0.000	0.000
102	B	103	THR	0	-0.027	-0.009	38.436	0.004	0.004	0.000	0.000	0.000	0.000
103	B	104	VAL	0	-0.041	-0.033	34.028	0.003	0.003	0.000	0.000	0.000	0.000
104	B	105	GLY	0	0.010	0.033	34.595	0.002	0.002	0.000	0.000	0.000	0.000
105	B	106	GLN	0	0.016	-0.034	32.222	-0.008	-0.008	0.000	0.000	0.000	0.000
106	B	107	GLY	0	0.013	0.024	28.970	-0.007	-0.007	0.000	0.000	0.000	0.000
107	B	108	SER	0	-0.001	-0.014	28.593	0.002	0.002	0.000	0.000	0.000	0.000
108	B	109	CYS	0	-0.120	-0.042	28.020	-0.002	-0.002	0.000	0.000	0.000	0.000
109	B	110	THR	0	0.006	0.015	23.155	-0.006	-0.006	0.000	0.000	0.000	0.000
110	B	111	THR	0	0.009	-0.017	23.623	0.014	0.014	0.000	0.000	0.000	0.000
111	B	112	TRP	0	-0.050	0.022	23.264	-0.007	-0.007	0.000	0.000	0.000	0.000
112	B	113	SER	0	0.018	-0.016	23.812	-0.016	-0.016	0.000	0.000	0.000	0.000
113	B	114	GLU	-1	-0.866	-0.922	25.273	-0.149	-0.149	0.000	0.000	0.000	0.000
114	B	115	TYR	0	-0.009	-0.002	25.893	-0.013	-0.013	0.000	0.000	0.000	0.000
115	B	116	TYR	0	-0.024	-0.025	26.972	0.018	0.018	0.000	0.000	0.000	0.000
116	B	117	PRO	0	0.048	0.027	30.448	-0.006	-0.006	0.000	0.000	0.000	0.000
117	B	118	ALA	0	-0.006	0.000	32.715	0.002	0.002	0.000	0.000	0.000	0.000
118	B	119	TYR	0	0.034	0.047	26.392	0.001	0.001	0.000	0.000	0.000	0.000
119	B	120	PRO	0	-0.036	-0.038	30.107	0.001	0.001	0.000	0.000	0.000	0.000
120	B	121	SER	0	-0.035	-0.017	31.327	0.003	0.003	0.000	0.000	0.000	0.000
121	B	122	THR	0	0.024	-0.006	31.871	-0.005	-0.005	0.000	0.000	0.000	0.000
122	B	123	ALA	0	-0.060	-0.035	33.968	0.003	0.003	0.000	0.000	0.000	0.000
123	B	124	GLY	0	0.050	0.030	35.929	-0.004	-0.004	0.000	0.000	0.000	0.000
124	B	125	VAL	0	-0.038	0.001	30.817	-0.003	-0.003	0.000	0.000	0.000	0.000
125	B	126	THR	0	-0.027	-0.009	30.897	0.009	0.009	0.000	0.000	0.000	0.000
126	B	127	LEU	0	-0.030	-0.017	28.188	-0.009	-0.009	0.000	0.000	0.000	0.000
127	B	128	SER	0	-0.041	-0.035	28.882	0.008	0.008	0.000	0.000	0.000	0.000
128	B	129	LEU	0	0.021	0.003	28.060	-0.010	-0.010	0.000	0.000	0.000	0.000
129	B	130	SER	0	0.043	0.018	26.282	0.008	0.008	0.000	0.000	0.000	0.000
130	B	132	PHE	0	0.035	0.001	25.701	0.002	0.002	0.000	0.000	0.000	0.000
131	B	133	ASP	-1	-0.870	-0.937	30.502	-0.020	-0.020	0.000	0.000	0.000	0.000
132	B	134	VAL	0	-0.022	-0.016	30.717	-0.002	-0.002	0.000	0.000	0.000	0.000
133	B	135	ASP	-1	-0.907	-0.950	28.882	0.011	0.011	0.000	0.000	0.000	0.000
134	B	136	GLY	0	0.031	0.032	29.050	0.002	0.002	0.000	0.000	0.000	0.000
135	B	137	TYR	0	-0.034	-0.034	20.191	0.001	0.001	0.000	0.000	0.000	0.000
136	B	138	SER	0	0.040	0.019	23.123	0.009	0.009	0.000	0.000	0.000	0.000
137	B	139	SER	0	0.010	-0.012	17.613	-0.008	-0.008	0.000	0.000	0.000	0.000
138	B	140	THR	0	0.027	0.006	16.708	-0.014	-0.014	0.000	0.000	0.000	0.000
139	B	141	GLY	0	0.043	0.023	19.285	0.009	0.009	0.000	0.000	0.000	0.000
140	B	142	PHE	0	-0.030	-0.008	22.877	-0.013	-0.013	0.000	0.000	0.000	0.000
141	B	143	TYR	0	-0.039	-0.033	23.947	0.003	0.003	0.000	0.000	0.000	0.000
142	B	144	ARG	1	0.929	0.969	27.828	-0.002	-0.002	0.000	0.000	0.000	0.000
143	B	145	GLY	0	0.137	0.088	30.914	0.003	0.003	0.000	0.000	0.000	0.000
144	B	146	SER	0	-0.086	-0.050	29.709	-0.005	-0.005	0.000	0.000	0.000	0.000
145	B	147	ALA	0	0.010	-0.015	31.625	0.004	0.004	0.000	0.000	0.000	0.000
146	B	148	HIS	0	-0.024	0.026	30.992	-0.011	-0.011	0.000	0.000	0.000	0.000
147	B	149	LEU	0	-0.022	-0.024	32.238	0.006	0.006	0.000	0.000	0.000	0.000
148	B	150	ALA	0	0.033	0.028	32.667	-0.007	-0.007	0.000	0.000	0.000	0.000
149	B	151	PHE	0	-0.006	-0.023	33.280	0.007	0.007	0.000	0.000	0.000	0.000
150	B	152	THR	0	0.051	0.011	34.700	-0.005	-0.005	0.000	0.000	0.000	0.000
151	B	153	ASP	-1	-0.840	-0.913	36.121	-0.076	-0.076	0.000	0.000	0.000	0.000
152	B	154	GLY	0	-0.051	-0.020	35.575	0.003	0.003	0.000	0.000	0.000	0.000
153	B	155	VAL	0	-0.012	-0.010	36.551	0.004	0.004	0.000	0.000	0.000	0.000
154	B	156	LEU	0	-0.060	-0.032	36.868	-0.003	-0.003	0.000	0.000	0.000	0.000
155	B	157	GLN	0	0.009	-0.006	38.322	0.006	0.006	0.000	0.000	0.000	0.000
156	B	158	GLY	0	-0.005	-0.004	38.444	0.003	0.003	0.000	0.000	0.000	0.000
157	B	159	LYS	1	0.826	0.901	36.963	0.035	0.035	0.000	0.000	0.000	0.000
158	B	160	ARG	1	0.936	0.972	35.757	0.051	0.051	0.000	0.000	0.000	0.000
159	B	161	GLN	0	0.058	0.024	35.269	-0.003	-0.003	0.000	0.000	0.000	0.000
160	B	162	TRP	0	-0.027	-0.016	32.687	0.000	0.000	0.000	0.000	0.000	0.000
161	B	163	ASP	-1	-0.874	-0.951	33.997	-0.014	-0.014	0.000	0.000	0.000	0.000
162	B	164	LEU	0	-0.022	0.006	34.367	0.002	0.002	0.000	0.000	0.000	0.000
163	B	165	VAL	0	0.011	0.014	37.032	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)