FMO DATABASE

FMODB ID: MV7RZ

Calculation Name: 3B7X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3B7X

Chain ID: A

ChEMBL ID:

UniProt ID: O75344

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	118
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-979831.319482
FMO2-HF: Nuclear repulsion	932687.452869
FMO2-HF: Total energy	-47143.866614
FMO2-MP2: Total energy	-47279.510758

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(A:19:GLN)

Summations of interaction energy for fragment #1(A:19:GLN)

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.
-10.687	-26.531	36.76	-12.703	-8.214	-0.068

Interaction energy analysis for fragmet #1(A:19:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.093 / q_NPA : -0.062

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

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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	21	LEU	0	0.018	-0.008	3.327	-3.139	-1.384	0.116	-0.924	-0.948	0.000
4	A	22	TYR	0	-0.002	-0.015	5.877	0.022	0.022	0.000	0.000	0.000	0.000
5	A	23	GLU	-1	-0.813	-0.879	1.615	-6.774	-25.340	35.458	-10.944	-5.948	-0.068
6	A	24	ARG	1	0.865	0.955	2.515	-1.900	-0.980	1.187	-0.832	-1.275	0.000
7	A	25	LEU	0	0.024	-0.003	5.111	0.084	0.131	-0.001	-0.003	-0.043	0.000
8	A	26	SER	0	-0.043	-0.031	7.058	0.106	0.106	0.000	0.000	0.000	0.000
9	A	27	GLN	0	-0.073	-0.043	7.014	0.161	0.161	0.000	0.000	0.000	0.000
10	A	28	ARG	1	0.896	0.939	9.735	-0.039	-0.039	0.000	0.000	0.000	0.000
11	A	29	MET	0	-0.003	0.037	12.644	-0.020	-0.020	0.000	0.000	0.000	0.000
12	A	30	LEU	0	-0.014	-0.003	14.570	0.018	0.018	0.000	0.000	0.000	0.000
13	A	31	ASP	-1	-0.844	-0.928	16.093	0.106	0.106	0.000	0.000	0.000	0.000
14	A	32	ILE	0	-0.030	-0.018	17.595	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	33	SER	0	-0.020	-0.025	18.309	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	34	GLY	0	-0.021	0.001	19.272	0.001	0.001	0.000	0.000	0.000	0.000
17	A	35	ASP	-1	-0.792	-0.850	17.389	0.139	0.139	0.000	0.000	0.000	0.000
18	A	36	ARG	1	0.871	0.925	10.317	-0.118	-0.118	0.000	0.000	0.000	0.000
19	A	37	GLY	0	-0.029	-0.018	13.395	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	38	VAL	0	0.020	0.008	15.473	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	39	LEU	0	-0.053	-0.020	11.381	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	40	LYS	1	0.840	0.898	15.534	-0.030	-0.030	0.000	0.000	0.000	0.000
23	A	41	ASP	-1	-0.930	-0.958	15.879	-0.042	-0.042	0.000	0.000	0.000	0.000
24	A	42	VAL	0	0.013	0.016	17.953	0.003	0.003	0.000	0.000	0.000	0.000
25	A	43	ILE	0	-0.019	-0.019	19.717	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	44	ARG	1	0.764	0.861	22.064	0.000	0.000	0.000	0.000	0.000	0.000
27	A	45	GLU	-1	-0.875	-0.938	25.764	0.002	0.002	0.000	0.000	0.000	0.000
28	A	46	GLY	0	0.003	0.015	27.875	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	47	ALA	0	-0.042	-0.037	30.792	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	48	GLY	0	-0.030	-0.011	33.941	0.002	0.002	0.000	0.000	0.000	0.000
31	A	49	ASP	-1	-0.899	-0.950	34.209	0.019	0.019	0.000	0.000	0.000	0.000
32	A	50	LEU	0	-0.055	-0.031	29.143	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	51	VAL	0	-0.011	0.005	30.609	0.000	0.000	0.000	0.000	0.000	0.000
34	A	52	ALA	0	-0.017	-0.011	32.285	0.002	0.002	0.000	0.000	0.000	0.000
35	A	53	PRO	0	-0.013	-0.037	32.638	0.001	0.001	0.000	0.000	0.000	0.000
36	A	54	ASP	-1	-0.829	-0.889	33.517	0.054	0.054	0.000	0.000	0.000	0.000
37	A	55	ALA	0	-0.055	-0.020	34.637	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	56	SER	0	0.032	0.012	34.912	0.003	0.003	0.000	0.000	0.000	0.000
39	A	57	VAL	0	-0.030	-0.016	30.459	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	58	LEU	0	0.002	-0.004	33.798	0.002	0.002	0.000	0.000	0.000	0.000
41	A	59	VAL	0	0.017	-0.010	28.492	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	60	LYS	1	0.935	0.976	28.461	-0.013	-0.013	0.000	0.000	0.000	0.000
43	A	61	TYR	0	-0.016	-0.018	24.064	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	62	SER	0	-0.010	-0.003	21.903	0.000	0.000	0.000	0.000	0.000	0.000
45	A	63	GLY	0	0.025	0.022	19.601	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	64	TYR	0	0.019	-0.001	15.978	0.004	0.004	0.000	0.000	0.000	0.000
47	A	65	LEU	0	0.016	-0.008	14.398	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	66	GLU	-1	-0.770	-0.888	7.589	0.454	0.454	0.000	0.000	0.000	0.000
49	A	67	HIS	0	-0.033	-0.009	12.213	0.061	0.061	0.000	0.000	0.000	0.000
50	A	68	MET	0	-0.053	-0.021	13.142	-0.042	-0.042	0.000	0.000	0.000	0.000
51	A	69	ASP	-1	-0.903	-0.945	16.051	0.094	0.094	0.000	0.000	0.000	0.000
52	A	70	ARG	1	0.885	0.933	18.133	-0.087	-0.087	0.000	0.000	0.000	0.000
53	A	71	PRO	0	0.017	0.011	19.946	0.021	0.021	0.000	0.000	0.000	0.000
54	A	72	PHE	0	-0.046	-0.032	18.468	0.007	0.007	0.000	0.000	0.000	0.000
55	A	73	ASP	-1	-0.841	-0.914	21.818	0.088	0.088	0.000	0.000	0.000	0.000
56	A	74	SER	0	-0.056	-0.023	23.627	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	75	ASN	0	-0.001	0.016	26.289	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	83	LEU	0	-0.054	-0.050	34.981	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	84	MET	0	-0.004	0.005	27.885	0.002	0.002	0.000	0.000	0.000	0.000
60	A	85	LYS	1	0.835	0.939	33.797	-0.053	-0.053	0.000	0.000	0.000	0.000
61	A	86	LEU	0	0.002	0.005	29.139	0.004	0.004	0.000	0.000	0.000	0.000
62	A	87	GLY	0	0.110	0.082	31.546	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	88	GLU	-1	-1.075	-1.041	33.282	0.046	0.046	0.000	0.000	0.000	0.000
64	A	89	ASP	-1	-0.877	-0.950	32.223	0.062	0.062	0.000	0.000	0.000	0.000
65	A	90	ILE	0	-0.039	-0.032	29.349	0.003	0.003	0.000	0.000	0.000	0.000
66	A	91	THR	0	0.015	0.024	26.868	0.001	0.001	0.000	0.000	0.000	0.000
67	A	92	LEU	0	-0.049	-0.014	20.265	0.006	0.006	0.000	0.000	0.000	0.000
68	A	93	TRP	0	0.057	0.021	22.041	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	94	GLY	0	0.031	-0.001	19.960	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	95	MET	0	-0.027	-0.007	20.882	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	96	GLU	-1	-0.873	-0.942	23.232	0.063	0.063	0.000	0.000	0.000	0.000
72	A	97	LEU	0	-0.032	-0.026	21.951	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	98	GLY	0	0.027	0.007	22.594	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	99	LEU	0	0.022	0.011	23.137	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	100	LEU	0	0.008	0.017	26.671	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	101	SER	0	-0.098	-0.048	24.162	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	102	MET	0	-0.080	-0.032	25.276	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	103	ARG	1	0.916	0.958	27.726	-0.016	-0.016	0.000	0.000	0.000	0.000
79	A	104	ARG	1	0.944	0.984	30.362	-0.019	-0.019	0.000	0.000	0.000	0.000
80	A	105	GLY	0	0.018	0.008	31.739	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	106	GLU	-1	-0.773	-0.872	25.065	0.012	0.012	0.000	0.000	0.000	0.000
82	A	107	LEU	0	-0.029	-0.012	23.271	0.004	0.004	0.000	0.000	0.000	0.000
83	A	108	ALA	0	0.010	0.013	21.203	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	109	ARG	1	0.923	0.966	15.971	0.049	0.049	0.000	0.000	0.000	0.000
85	A	110	PHE	0	0.026	0.003	16.845	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	111	LEU	0	-0.047	-0.024	9.955	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	112	PHE	0	0.028	0.029	14.049	0.003	0.003	0.000	0.000	0.000	0.000
88	A	113	LYS	1	0.924	0.966	9.246	0.010	0.010	0.000	0.000	0.000	0.000
89	A	114	PRO	0	0.044	0.020	12.472	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	115	ASN	0	0.001	-0.007	15.717	0.004	0.004	0.000	0.000	0.000	0.000
91	A	116	TYR	0	-0.049	-0.039	17.171	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	117	ALA	0	0.000	-0.004	17.108	-0.012	-0.012	0.000	0.000	0.000	0.000
93	A	118	TYR	0	0.066	0.018	18.361	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	119	GLY	0	-0.011	0.012	18.534	0.005	0.005	0.000	0.000	0.000	0.000
95	A	120	THR	0	0.010	-0.014	18.021	0.021	0.021	0.000	0.000	0.000	0.000
96	A	121	LEU	0	-0.013	-0.006	19.460	0.024	0.024	0.000	0.000	0.000	0.000
97	A	122	GLY	0	0.017	0.025	19.831	0.014	0.014	0.000	0.000	0.000	0.000
98	A	123	CYS	0	-0.059	-0.042	20.410	-0.031	-0.031	0.000	0.000	0.000	0.000
99	A	124	PRO	0	-0.006	0.049	22.412	0.005	0.005	0.000	0.000	0.000	0.000
100	A	125	PRO	0	0.001	-0.041	22.780	-0.021	-0.021	0.000	0.000	0.000	0.000
101	A	126	LEU	0	-0.004	0.000	20.816	0.028	0.028	0.000	0.000	0.000	0.000
102	A	127	ILE	0	-0.009	-0.006	17.522	0.026	0.026	0.000	0.000	0.000	0.000
103	A	128	PRO	0	0.035	0.017	15.308	-0.020	-0.020	0.000	0.000	0.000	0.000
104	A	129	PRO	0	0.015	0.008	16.735	-0.016	-0.016	0.000	0.000	0.000	0.000
105	A	130	ASN	0	-0.048	-0.031	13.338	0.009	0.009	0.000	0.000	0.000	0.000
106	A	131	THR	0	0.013	0.009	12.440	0.064	0.064	0.000	0.000	0.000	0.000
107	A	132	THR	0	-0.047	-0.024	9.985	-0.083	-0.083	0.000	0.000	0.000	0.000
108	A	133	VAL	0	-0.001	0.004	12.073	0.027	0.027	0.000	0.000	0.000	0.000
109	A	134	LEU	0	-0.019	-0.005	12.511	-0.030	-0.030	0.000	0.000	0.000	0.000
110	A	135	PHE	0	0.017	-0.002	15.219	0.016	0.016	0.000	0.000	0.000	0.000
111	A	136	GLU	-1	-0.933	-0.955	18.870	-0.017	-0.017	0.000	0.000	0.000	0.000
112	A	137	ILE	0	0.013	-0.010	20.711	0.008	0.008	0.000	0.000	0.000	0.000
113	A	138	GLU	-1	-0.863	-0.932	24.093	0.000	0.000	0.000	0.000	0.000	0.000
114	A	139	LEU	0	0.003	0.005	27.095	0.004	0.004	0.000	0.000	0.000	0.000
115	A	140	LEU	0	-0.056	-0.025	29.855	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	141	ASP	-1	-0.844	-0.938	33.034	0.017	0.017	0.000	0.000	0.000	0.000
117	A	142	PHE	0	-0.033	-0.026	34.155	0.003	0.003	0.000	0.000	0.000	0.000
118	A	143	LEU	0	0.008	0.019	36.274	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:19:GLN)