FMO DATABASE

FMODB ID: R57Y8

Calculation Name: 3Q6C-G-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3Q6C

Chain ID: G

ChEMBL ID:

UniProt ID:

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:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
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	67
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-395822.900876
FMO2-HF: Nuclear repulsion	369249.568504
FMO2-HF: Total energy	-26573.332372
FMO2-MP2: Total energy	-26651.184857

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(G:38:LEU)

Summations of interaction energy for fragment #1(G:38:LEU)

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.
-48.765	-46.21	22.38	-10.527	-14.407	0.023

Interaction energy analysis for fragmet #1(G:38:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : 0.011

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	G	40	GLN	0	0.005	-0.022	2.787	-3.014	0.641	0.536	-1.694	-2.497	-0.009
4	G	41	LYS	1	0.940	0.972	4.957	1.751	1.787	-0.001	-0.005	-0.029	0.000
5	G	42	ARG	1	0.948	0.974	8.718	0.973	0.973	0.000	0.000	0.000	0.000
6	G	43	VAL	0	-0.057	-0.028	11.131	0.045	0.045	0.000	0.000	0.000	0.000
7	G	44	ILE	0	0.008	0.018	13.699	0.025	0.025	0.000	0.000	0.000	0.000
8	G	45	VAL	0	-0.011	0.007	14.427	-0.017	-0.017	0.000	0.000	0.000	0.000
9	G	46	SER	0	-0.040	-0.055	16.597	0.037	0.037	0.000	0.000	0.000	0.000
10	G	47	ASN	0	-0.011	-0.012	18.764	0.020	0.020	0.000	0.000	0.000	0.000
11	G	48	LYS	1	0.866	0.946	18.317	0.122	0.122	0.000	0.000	0.000	0.000
12	G	49	ARG	1	0.868	0.916	19.988	0.064	0.064	0.000	0.000	0.000	0.000
13	G	50	GLU	-1	-0.768	-0.861	20.803	-0.012	-0.012	0.000	0.000	0.000	0.000
14	G	51	LYS	1	0.845	0.908	23.360	-0.036	-0.036	0.000	0.000	0.000	0.000
15	G	52	VAL	0	0.130	0.067	25.166	0.013	0.013	0.000	0.000	0.000	0.000
16	G	53	ILE	0	-0.041	-0.007	23.316	-0.007	-0.007	0.000	0.000	0.000	0.000
17	G	69	GLU	-1	-0.910	-0.964	25.353	0.076	0.076	0.000	0.000	0.000	0.000
18	G	70	MET	0	-0.011	0.009	23.837	-0.013	-0.013	0.000	0.000	0.000	0.000
19	G	71	ARG	1	0.815	0.906	19.263	-0.065	-0.065	0.000	0.000	0.000	0.000
20	G	72	TYR	0	-0.009	-0.025	18.073	-0.012	-0.012	0.000	0.000	0.000	0.000
21	G	73	GLU	-1	-0.837	-0.914	16.530	0.016	0.016	0.000	0.000	0.000	0.000
22	G	74	ALA	0	0.013	0.008	14.607	-0.003	-0.003	0.000	0.000	0.000	0.000
23	G	75	SER	0	-0.012	-0.014	14.935	-0.009	-0.009	0.000	0.000	0.000	0.000
24	G	76	PHE	0	0.037	0.018	11.843	-0.030	-0.030	0.000	0.000	0.000	0.000
25	G	77	ARG	1	0.890	0.917	14.417	0.460	0.460	0.000	0.000	0.000	0.000
26	G	78	PRO	0	-0.032	-0.025	13.081	-0.042	-0.042	0.000	0.000	0.000	0.000
27	G	79	GLU	-1	-0.814	-0.893	14.951	-0.449	-0.449	0.000	0.000	0.000	0.000
28	G	80	ASN	0	-0.106	-0.039	14.997	-0.019	-0.019	0.000	0.000	0.000	0.000
29	G	81	GLY	0	0.035	0.028	16.991	0.057	0.057	0.000	0.000	0.000	0.000
30	G	82	GLY	0	0.007	-0.007	18.045	-0.042	-0.042	0.000	0.000	0.000	0.000
31	G	83	DLE	0	-0.022	-0.014	14.580	-0.070	-0.070	0.000	0.000	0.000	0.000
32	G	84	GLU	-1	-0.838	-0.903	14.910	-0.478	-0.478	0.000	0.000	0.000	0.000
33	G	85	VAL	0	-0.038	-0.008	11.392	0.038	0.038	0.000	0.000	0.000	0.000
34	G	86	VAL	0	0.022	0.009	14.218	-0.009	-0.009	0.000	0.000	0.000	0.000
35	G	87	PHE	0	-0.026	-0.018	8.285	0.024	0.024	0.000	0.000	0.000	0.000
36	G	88	ARG	1	0.884	0.932	11.134	-0.436	-0.436	0.000	0.000	0.000	0.000
37	G	89	LEU	0	-0.013	0.001	11.469	0.017	0.017	0.000	0.000	0.000	0.000
38	G	90	ASP	-1	-0.812	-0.888	14.154	0.237	0.237	0.000	0.000	0.000	0.000
39	G	91	ALA	0	0.059	0.019	16.333	-0.043	-0.043	0.000	0.000	0.000	0.000
40	G	92	PRO	0	0.000	-0.010	16.351	-0.035	-0.035	0.000	0.000	0.000	0.000
41	G	93	GLN	0	-0.035	-0.035	11.026	-0.092	-0.092	0.000	0.000	0.000	0.000
42	G	94	TYR	0	-0.027	-0.029	14.296	-0.075	-0.075	0.000	0.000	0.000	0.000
43	G	95	HIS	0	-0.035	-0.035	16.567	-0.053	-0.053	0.000	0.000	0.000	0.000
44	G	96	ALA	0	-0.039	0.005	15.051	-0.011	-0.011	0.000	0.000	0.000	0.000
45	G	97	LEU	0	-0.029	0.007	12.516	-0.055	-0.055	0.000	0.000	0.000	0.000
46	G	98	SER	0	0.017	-0.003	16.682	0.057	0.057	0.000	0.000	0.000	0.000
47	G	99	VAL	0	-0.059	-0.030	18.793	-0.038	-0.038	0.000	0.000	0.000	0.000
48	G	100	GLY	0	0.010	0.009	19.765	0.024	0.024	0.000	0.000	0.000	0.000
49	G	101	ASP	-1	-0.815	-0.900	16.420	-0.334	-0.334	0.000	0.000	0.000	0.000
50	G	102	ARG	1	0.911	0.962	15.987	0.364	0.364	0.000	0.000	0.000	0.000
51	G	103	GLY	0	0.098	0.038	12.283	0.062	0.062	0.000	0.000	0.000	0.000
52	G	104	MET	0	-0.074	-0.015	6.610	-0.108	-0.108	0.000	0.000	0.000	0.000
53	G	105	LEU	0	0.022	0.022	7.254	-0.024	-0.024	0.000	0.000	0.000	0.000
54	G	106	SER	0	-0.021	-0.010	2.640	-1.537	-0.873	0.377	-0.208	-0.833	0.001
55	G	107	TYR	0	0.024	0.016	3.293	-0.152	0.946	0.122	-0.317	-0.904	-0.001
56	G	108	LYS	1	0.946	0.931	1.866	-43.989	-47.820	20.134	-7.985	-8.319	0.032
57	G	109	GLY	0	0.031	0.028	3.737	-0.096	0.082	0.014	-0.044	-0.147	0.000
58	G	110	THR	0	0.020	0.005	7.029	-0.386	-0.386	0.000	0.000	0.000	0.000
59	G	111	ALA	0	-0.021	0.000	6.816	-0.162	-0.162	0.000	0.000	0.000	0.000
60	G	112	PHE	0	0.068	0.031	5.763	-0.044	-0.044	0.000	0.000	0.000	0.000
61	G	113	VAL	0	-0.074	-0.033	2.618	-0.380	0.302	1.199	-0.271	-1.610	0.000
62	G	114	ALA	0	0.026	0.004	4.761	0.023	0.096	-0.001	-0.003	-0.068	0.000
63	G	115	PHE	0	0.019	-0.001	6.300	-0.370	-0.370	0.000	0.000	0.000	0.000
64	G	116	THR	0	-0.012	0.008	7.314	0.204	0.204	0.000	0.000	0.000	0.000
65	G	117	PRO	0	0.011	0.012	9.823	-0.104	-0.104	0.000	0.000	0.000	0.000
66	G	118	ASP	-1	-0.829	-0.922	13.440	-0.717	-0.717	0.000	0.000	0.000	0.000
67	G	119	PRO	0	-0.068	-0.031	15.235	0.094	0.094	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(G:38:LEU)