FMO DATABASE

FMODB ID: 6YG4Z

Calculation Name: 3B7H-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3B7H

Chain ID: A

ChEMBL ID:

UniProt ID: F9UL97

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	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	76
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-476385.142477
FMO2-HF: Nuclear repulsion	445989.65606
FMO2-HF: Total energy	-30395.486416
FMO2-MP2: Total energy	-30482.48426

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:1:MET)

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

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.
-0.126	1.27	-0.018	-0.643	-0.735	0

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.024 / q_NPA : -0.036

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].
3	A	3	THR	0	-0.043	-0.045	3.846	0.800	2.196	-0.018	-0.643	-0.735
4	A	4	ASP	-1	-0.806	-0.881	6.074	0.188	0.188	0.000	0.000	0.000
5	A	5	GLY	0	-0.001	-0.002	9.130	0.039	0.039	0.000	0.000	0.000
6	A	6	GLU	-1	-0.818	-0.869	6.584	-1.722	-1.722	0.000	0.000	0.000
7	A	7	PHE	0	0.044	0.019	5.251	-0.027	-0.027	0.000	0.000	0.000
8	A	8	VAL	0	-0.020	-0.013	9.788	0.027	0.027	0.000	0.000	0.000
9	A	9	SER	0	-0.027	-0.038	12.506	0.028	0.028	0.000	0.000	0.000
10	A	10	GLU	-1	-0.824	-0.896	8.689	-0.415	-0.415	0.000	0.000	0.000
11	A	11	HIS	1	0.863	0.945	13.112	0.037	0.037	0.000	0.000	0.000
12	A	12	LEU	0	-0.005	-0.010	14.886	0.013	0.013	0.000	0.000	0.000
13	A	13	MET	0	-0.022	-0.017	16.319	0.018	0.018	0.000	0.000	0.000
14	A	14	GLU	-1	-0.856	-0.899	14.921	0.002	0.002	0.000	0.000	0.000
15	A	15	LEU	0	0.013	0.003	18.207	0.009	0.009	0.000	0.000	0.000
16	A	16	ILE	0	-0.053	-0.034	20.904	0.004	0.004	0.000	0.000	0.000
17	A	17	THR	0	-0.051	-0.041	20.474	0.004	0.004	0.000	0.000	0.000
18	A	18	GLN	0	-0.014	-0.007	20.027	0.006	0.006	0.000	0.000	0.000
19	A	19	GLN	0	-0.054	-0.030	24.173	0.002	0.002	0.000	0.000	0.000
20	A	20	ASN	0	-0.056	-0.020	26.414	0.001	0.001	0.000	0.000	0.000
21	A	21	LEU	0	-0.024	0.010	26.179	-0.001	-0.001	0.000	0.000	0.000
22	A	22	THR	0	0.043	0.006	24.779	-0.003	-0.003	0.000	0.000	0.000
23	A	23	ILE	0	0.079	0.026	20.883	0.002	0.002	0.000	0.000	0.000
24	A	24	ASN	0	0.014	0.008	23.594	-0.004	-0.004	0.000	0.000	0.000
25	A	25	ARG	1	0.965	0.990	26.604	0.037	0.037	0.000	0.000	0.000
26	A	26	VAL	0	0.062	0.039	24.259	0.002	0.002	0.000	0.000	0.000
27	A	27	ALA	0	0.010	0.007	25.226	0.000	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.057	-0.039	26.866	0.004	0.004	0.000	0.000	0.000
29	A	29	LEU	0	-0.031	-0.019	30.220	0.002	0.002	0.000	0.000	0.000
30	A	30	ALA	0	0.008	0.011	27.235	0.002	0.002	0.000	0.000	0.000
31	A	31	GLY	0	-0.002	0.004	29.194	-0.002	-0.002	0.000	0.000	0.000
32	A	32	LEU	0	-0.132	-0.051	24.058	-0.004	-0.004	0.000	0.000	0.000
33	A	33	ASN	0	0.083	0.051	26.561	-0.005	-0.005	0.000	0.000	0.000
34	A	34	GLN	0	0.095	0.014	23.706	-0.001	-0.001	0.000	0.000	0.000
35	A	35	SER	0	-0.043	-0.026	23.770	-0.012	-0.012	0.000	0.000	0.000
36	A	36	THR	0	-0.035	-0.029	22.088	-0.016	-0.016	0.000	0.000	0.000
37	A	37	VAL	0	0.005	0.002	20.572	-0.014	-0.014	0.000	0.000	0.000
38	A	38	ASN	0	0.028	0.001	19.578	-0.009	-0.009	0.000	0.000	0.000
39	A	39	ALA	0	-0.036	-0.015	18.011	-0.021	-0.021	0.000	0.000	0.000
40	A	40	MET	0	-0.078	-0.018	15.986	-0.029	-0.029	0.000	0.000	0.000
41	A	41	PHE	0	0.063	0.018	14.267	-0.019	-0.019	0.000	0.000	0.000
42	A	42	GLU	-1	-0.970	-0.958	14.087	-0.300	-0.300	0.000	0.000	0.000
43	A	43	GLY	0	0.100	0.047	10.343	-0.019	-0.019	0.000	0.000	0.000
44	A	44	ARG	1	0.907	0.942	10.366	0.467	0.467	0.000	0.000	0.000
45	A	45	SER	0	-0.037	-0.006	12.348	0.066	0.066	0.000	0.000	0.000
46	A	46	LYS	1	0.996	0.985	12.587	0.249	0.249	0.000	0.000	0.000
47	A	47	ARG	1	0.857	0.956	14.229	0.208	0.208	0.000	0.000	0.000
48	A	48	PRO	0	0.114	0.050	14.226	-0.031	-0.031	0.000	0.000	0.000
49	A	49	THR	0	0.005	0.009	16.328	0.002	0.002	0.000	0.000	0.000
50	A	50	ILE	0	0.124	0.047	19.053	0.004	0.004	0.000	0.000	0.000
51	A	51	THR	0	-0.038	-0.020	20.690	0.008	0.008	0.000	0.000	0.000
52	A	52	THR	0	-0.025	-0.017	20.426	0.006	0.006	0.000	0.000	0.000
53	A	53	ILE	0	0.071	0.043	16.700	0.004	0.004	0.000	0.000	0.000
54	A	54	ARG	1	0.989	0.993	21.071	0.057	0.057	0.000	0.000	0.000
55	A	55	LYS	1	0.875	0.942	24.473	0.071	0.071	0.000	0.000	0.000
56	A	56	VAL	0	0.010	0.000	22.375	0.004	0.004	0.000	0.000	0.000
57	A	57	CYS	0	-0.031	-0.003	22.568	0.005	0.005	0.000	0.000	0.000
58	A	58	GLY	0	0.018	0.011	25.152	0.005	0.005	0.000	0.000	0.000
59	A	59	THR	0	-0.069	-0.039	27.388	0.003	0.003	0.000	0.000	0.000
60	A	60	LEU	0	-0.013	-0.005	22.678	0.001	0.001	0.000	0.000	0.000
61	A	61	GLY	0	0.005	0.036	27.130	0.004	0.004	0.000	0.000	0.000
62	A	62	ILE	0	-0.008	0.002	22.605	0.003	0.003	0.000	0.000	0.000
63	A	63	SER	0	-0.037	-0.055	26.353	-0.005	-0.005	0.000	0.000	0.000
64	A	64	VAL	0	0.003	-0.027	21.357	0.000	0.000	0.000	0.000	0.000
65	A	65	HIS	0	0.004	0.003	21.740	0.000	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.766	-0.857	21.863	0.008	0.008	0.000	0.000	0.000
67	A	67	PHE	0	-0.084	-0.039	16.676	0.003	0.003	0.000	0.000	0.000
68	A	68	PHE	0	-0.041	-0.048	14.821	-0.010	-0.010	0.000	0.000	0.000
69	A	69	ASP	-1	-0.869	-0.901	17.422	0.068	0.068	0.000	0.000	0.000
70	A	70	PHE	0	-0.069	-0.041	11.706	-0.009	-0.009	0.000	0.000	0.000
71	A	71	PRO	0	0.038	0.035	11.326	0.010	0.010	0.000	0.000	0.000
72	A	72	PRO	0	-0.043	-0.036	8.791	-0.017	-0.017	0.000	0.000	0.000
73	A	73	TYR	0	-0.066	-0.081	10.450	-0.031	-0.031	0.000	0.000	0.000
74	A	74	ASN	0	-0.051	-0.026	14.336	-0.002	-0.002	0.000	0.000	0.000
75	A	75	GLU	-1	-0.926	-0.951	14.236	0.108	0.108	0.000	0.000	0.000
76	A	76	VAL	0	-0.071	-0.028	14.829	0.011	0.011	0.000	0.000	0.000

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