FMO DATABASE

FMODB ID: GN9Y1

Calculation Name: 3Q4H-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3Q4H

Chain ID: B

ChEMBL ID:

UniProt ID: A0QQ43

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	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	80
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-431106.260954
FMO2-HF: Nuclear repulsion	398801.836415
FMO2-HF: Total energy	-32304.424539
FMO2-MP2: Total energy	-32393.585749

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:7:ASN)

Summations of interaction energy for fragment #1(B:7:ASN)

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.
-19.727	-17.248	11.794	-6.151	-8.122	0.042

Interaction energy analysis for fragmet #1(B:7:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.043 / q_NPA : 0.025

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	B	9	PRO	0	0.045	0.016	2.382	-3.605	-0.451	3.154	-2.632	-3.676	0.017
4	B	10	ALA	0	0.040	0.032	1.870	-10.127	-11.868	8.579	-3.177	-3.661	0.023
5	B	11	MET	0	-0.001	0.016	3.282	-4.331	-3.265	0.061	-0.342	-0.785	0.002
6	B	12	LEU	0	0.046	0.027	5.588	-0.266	-0.266	0.000	0.000	0.000	0.000
7	B	13	ALA	0	-0.027	-0.010	6.537	-0.503	-0.503	0.000	0.000	0.000	0.000
8	B	14	HIS	0	0.004	-0.016	6.914	-0.714	-0.714	0.000	0.000	0.000	0.000
9	B	15	ALA	0	0.015	0.017	9.778	-0.203	-0.203	0.000	0.000	0.000	0.000
10	B	16	ALA	0	-0.020	-0.016	11.367	-0.131	-0.131	0.000	0.000	0.000	0.000
11	B	17	GLU	-1	-0.926	-0.958	12.247	0.199	0.199	0.000	0.000	0.000	0.000
12	B	18	MET	0	-0.010	-0.007	13.487	-0.118	-0.118	0.000	0.000	0.000	0.000
13	B	19	ASN	0	-0.024	-0.031	15.203	-0.113	-0.113	0.000	0.000	0.000	0.000
14	B	20	THR	0	-0.021	0.002	16.787	-0.029	-0.029	0.000	0.000	0.000	0.000
15	B	21	TYR	0	0.013	0.004	16.950	-0.041	-0.041	0.000	0.000	0.000	0.000
16	B	22	SER	0	-0.026	-0.003	19.733	-0.036	-0.036	0.000	0.000	0.000	0.000
17	B	23	GLY	0	-0.035	-0.012	22.034	-0.017	-0.017	0.000	0.000	0.000	0.000
18	B	24	ALA	0	-0.005	-0.006	23.242	-0.014	-0.014	0.000	0.000	0.000	0.000
19	B	25	LEU	0	-0.006	-0.015	23.184	-0.014	-0.014	0.000	0.000	0.000	0.000
20	B	26	HIS	0	0.006	0.008	26.431	-0.010	-0.010	0.000	0.000	0.000	0.000
21	B	27	ALA	0	-0.019	-0.006	28.019	-0.008	-0.008	0.000	0.000	0.000	0.000
22	B	28	VAL	0	0.062	0.027	28.906	-0.006	-0.006	0.000	0.000	0.000	0.000
23	B	29	GLY	0	0.063	0.038	30.759	-0.008	-0.008	0.000	0.000	0.000	0.000
24	B	30	ALA	0	-0.021	-0.010	32.488	-0.007	-0.007	0.000	0.000	0.000	0.000
25	B	31	ASP	-1	-0.944	-0.970	33.778	0.067	0.067	0.000	0.000	0.000	0.000
26	B	32	ILE	0	-0.001	0.000	33.473	-0.006	-0.006	0.000	0.000	0.000	0.000
27	B	33	ALA	0	-0.037	-0.012	36.521	-0.005	-0.005	0.000	0.000	0.000	0.000
28	B	34	ALA	0	-0.012	-0.012	38.366	-0.004	-0.004	0.000	0.000	0.000	0.000
29	B	35	GLU	-1	-0.875	-0.945	39.332	0.044	0.044	0.000	0.000	0.000	0.000
30	B	36	GLN	0	-0.049	-0.017	40.920	-0.002	-0.002	0.000	0.000	0.000	0.000
31	B	37	HIS	0	-0.055	-0.027	42.715	-0.004	-0.004	0.000	0.000	0.000	0.000
32	B	38	ALA	0	-0.023	-0.011	44.274	-0.002	-0.002	0.000	0.000	0.000	0.000
33	B	39	LEU	0	-0.025	-0.002	43.996	-0.002	-0.002	0.000	0.000	0.000	0.000
34	B	40	ALA	0	0.025	0.013	47.279	-0.003	-0.003	0.000	0.000	0.000	0.000
35	B	41	SER	0	-0.065	-0.040	48.850	-0.002	-0.002	0.000	0.000	0.000	0.000
36	B	42	ALA	0	-0.026	-0.004	49.279	-0.002	-0.002	0.000	0.000	0.000	0.000
37	B	43	TRP	0	0.012	0.006	43.048	-0.001	-0.001	0.000	0.000	0.000	0.000
38	B	44	GLN	0	-0.023	-0.020	49.972	-0.001	-0.001	0.000	0.000	0.000	0.000
39	B	45	GLY	0	-0.024	-0.012	50.155	0.000	0.000	0.000	0.000	0.000	0.000
40	B	46	ASP	-1	-0.888	-0.952	47.441	0.001	0.001	0.000	0.000	0.000	0.000
41	B	47	THR	0	-0.024	-0.017	45.483	-0.001	-0.001	0.000	0.000	0.000	0.000
42	B	48	GLY	0	-0.009	0.012	48.679	-0.001	-0.001	0.000	0.000	0.000	0.000
43	B	49	MET	0	-0.073	-0.022	42.476	0.001	0.001	0.000	0.000	0.000	0.000
44	B	50	THR	0	0.022	0.005	47.863	0.001	0.001	0.000	0.000	0.000	0.000
45	B	51	TYR	0	0.103	0.046	46.328	-0.001	-0.001	0.000	0.000	0.000	0.000
46	B	52	GLN	0	0.037	0.013	45.321	0.001	0.001	0.000	0.000	0.000	0.000
47	B	53	ALA	0	-0.031	-0.010	44.905	0.001	0.001	0.000	0.000	0.000	0.000
48	B	54	TRP	0	0.055	0.023	38.180	0.000	0.000	0.000	0.000	0.000	0.000
49	B	55	GLN	0	-0.017	-0.002	40.785	0.003	0.003	0.000	0.000	0.000	0.000
50	B	56	ALA	0	-0.024	-0.014	40.133	0.002	0.002	0.000	0.000	0.000	0.000
51	B	57	GLN	0	-0.019	-0.025	39.256	-0.001	-0.001	0.000	0.000	0.000	0.000
52	B	58	TRP	0	-0.014	-0.001	33.545	-0.004	-0.004	0.000	0.000	0.000	0.000
53	B	59	ASN	0	-0.007	-0.024	35.265	0.005	0.005	0.000	0.000	0.000	0.000
54	B	60	GLN	0	-0.030	-0.015	34.499	0.006	0.006	0.000	0.000	0.000	0.000
55	B	61	ALA	0	0.054	0.022	33.224	-0.001	-0.001	0.000	0.000	0.000	0.000
56	B	62	MET	0	-0.014	0.000	29.140	-0.002	-0.002	0.000	0.000	0.000	0.000
57	B	63	GLU	-1	-0.851	-0.902	29.642	0.054	0.054	0.000	0.000	0.000	0.000
58	B	64	GLU	-1	-0.973	-0.988	28.758	0.000	0.000	0.000	0.000	0.000	0.000
59	B	65	LEU	0	0.013	0.019	26.056	-0.006	-0.006	0.000	0.000	0.000	0.000
60	B	66	VAL	0	0.017	-0.001	24.954	0.001	0.001	0.000	0.000	0.000	0.000
61	B	67	ARG	1	0.806	0.884	23.892	-0.037	-0.037	0.000	0.000	0.000	0.000
62	B	68	ALA	0	0.003	0.011	23.428	-0.006	-0.006	0.000	0.000	0.000	0.000
63	B	69	TYR	0	0.011	-0.008	17.925	-0.008	-0.008	0.000	0.000	0.000	0.000
64	B	70	ARG	1	0.968	0.973	19.198	-0.128	-0.128	0.000	0.000	0.000	0.000
65	B	71	ALA	0	0.016	0.034	19.022	0.007	0.007	0.000	0.000	0.000	0.000
66	B	72	MET	0	-0.020	0.013	16.165	-0.035	-0.035	0.000	0.000	0.000	0.000
67	B	73	ALA	0	0.053	0.025	14.793	-0.034	-0.034	0.000	0.000	0.000	0.000
68	B	74	THR	0	-0.006	-0.010	14.459	0.032	0.032	0.000	0.000	0.000	0.000
69	B	75	THR	0	-0.053	-0.029	14.336	-0.009	-0.009	0.000	0.000	0.000	0.000
70	B	76	HIS	0	-0.061	-0.039	7.746	-0.221	-0.221	0.000	0.000	0.000	0.000
71	B	77	GLU	-1	-0.869	-0.941	10.394	0.418	0.418	0.000	0.000	0.000	0.000
72	B	78	GLN	0	-0.034	-0.043	11.930	0.022	0.022	0.000	0.000	0.000	0.000
73	B	79	ASN	0	-0.049	-0.012	9.072	-0.193	-0.193	0.000	0.000	0.000	0.000
74	B	80	THR	0	0.037	-0.010	6.363	-0.250	-0.250	0.000	0.000	0.000	0.000
75	B	81	MET	0	-0.032	-0.016	7.968	-0.047	-0.047	0.000	0.000	0.000	0.000
76	B	82	ALA	0	0.033	0.025	10.575	0.021	0.021	0.000	0.000	0.000	0.000
77	B	83	MET	0	-0.119	-0.041	5.635	0.111	0.111	0.000	0.000	0.000	0.000
78	B	84	SER	0	-0.014	-0.005	6.634	-0.051	-0.051	0.000	0.000	0.000	0.000
79	B	85	ALA	0	-0.010	0.007	7.434	0.096	0.096	0.000	0.000	0.000	0.000
80	B	86	ARG	1	0.878	0.943	9.401	0.551	0.551	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:7:ASN)