FMO DATABASE

FMODB ID: 14Z6Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-430543.872472
FMO2-HF: Nuclear repulsion	398239.559051
FMO2-HF: Total energy	-32304.313421
FMO2-MP2: Total energy	-32393.480353

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.
-19.543	-17.666	12.51	-6.235	-8.153	0.041

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 : 0.046 / q_NPA : 0.028

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	0.043	0.012	2.259	-3.706	-1.120	4.216	-2.933	-3.869	0.016
4	B	10	ALA	0	0.041	0.036	1.876	-9.743	-11.444	8.235	-3.025	-3.510	0.023
5	B	11	MET	0	-0.011	0.010	3.389	-4.458	-3.466	0.059	-0.277	-0.774	0.002
6	B	12	LEU	0	0.055	0.025	5.513	-0.239	-0.239	0.000	0.000	0.000	0.000
7	B	13	ALA	0	-0.027	-0.010	6.551	-0.484	-0.484	0.000	0.000	0.000	0.000
8	B	14	HIS	0	-0.003	-0.016	7.312	-0.826	-0.826	0.000	0.000	0.000	0.000
9	B	15	ALA	0	0.029	0.022	9.728	-0.214	-0.214	0.000	0.000	0.000	0.000
10	B	16	ALA	0	-0.021	-0.014	11.382	-0.132	-0.132	0.000	0.000	0.000	0.000
11	B	17	GLU	-1	-0.948	-0.969	12.242	0.287	0.287	0.000	0.000	0.000	0.000
12	B	18	MET	0	0.003	0.000	13.441	-0.128	-0.128	0.000	0.000	0.000	0.000
13	B	19	ASN	0	-0.013	-0.025	15.564	-0.123	-0.123	0.000	0.000	0.000	0.000
14	B	20	THR	0	-0.016	0.008	16.957	-0.036	-0.036	0.000	0.000	0.000	0.000
15	B	21	TYR	0	0.017	0.003	17.218	-0.049	-0.049	0.000	0.000	0.000	0.000
16	B	22	SER	0	-0.025	-0.006	19.607	-0.040	-0.040	0.000	0.000	0.000	0.000
17	B	23	GLY	0	-0.037	-0.011	22.037	-0.019	-0.019	0.000	0.000	0.000	0.000
18	B	24	ALA	0	-0.005	-0.005	23.235	-0.016	-0.016	0.000	0.000	0.000	0.000
19	B	25	LEU	0	-0.005	-0.016	23.186	-0.016	-0.016	0.000	0.000	0.000	0.000
20	B	26	HIS	0	0.003	0.007	26.368	-0.013	-0.013	0.000	0.000	0.000	0.000
21	B	27	ALA	0	-0.012	-0.002	28.017	-0.009	-0.009	0.000	0.000	0.000	0.000
22	B	28	VAL	0	0.059	0.026	28.862	-0.007	-0.007	0.000	0.000	0.000	0.000
23	B	29	GLY	0	0.056	0.035	30.697	-0.009	-0.009	0.000	0.000	0.000	0.000
24	B	30	ALA	0	-0.010	-0.005	32.439	-0.008	-0.008	0.000	0.000	0.000	0.000
25	B	31	ASP	-1	-0.939	-0.973	33.771	0.078	0.078	0.000	0.000	0.000	0.000
26	B	32	ILE	0	-0.002	0.004	33.475	-0.006	-0.006	0.000	0.000	0.000	0.000
27	B	33	ALA	0	-0.042	-0.017	36.462	-0.005	-0.005	0.000	0.000	0.000	0.000
28	B	34	ALA	0	-0.016	-0.017	38.360	-0.004	-0.004	0.000	0.000	0.000	0.000
29	B	35	GLU	-1	-0.890	-0.952	39.151	0.055	0.055	0.000	0.000	0.000	0.000
30	B	36	GLN	0	-0.049	-0.020	40.859	-0.002	-0.002	0.000	0.000	0.000	0.000
31	B	37	HIS	0	-0.059	-0.026	42.654	-0.005	-0.005	0.000	0.000	0.000	0.000
32	B	38	ALA	0	-0.024	-0.014	44.263	-0.003	-0.003	0.000	0.000	0.000	0.000
33	B	39	LEU	0	-0.022	-0.002	43.999	-0.002	-0.002	0.000	0.000	0.000	0.000
34	B	40	ALA	0	0.023	0.012	47.222	-0.003	-0.003	0.000	0.000	0.000	0.000
35	B	41	SER	0	-0.077	-0.047	48.787	-0.002	-0.002	0.000	0.000	0.000	0.000
36	B	42	ALA	0	-0.022	-0.002	49.233	-0.002	-0.002	0.000	0.000	0.000	0.000
37	B	43	TRP	0	0.011	0.012	43.255	0.000	0.000	0.000	0.000	0.000	0.000
38	B	44	GLN	0	-0.008	-0.017	49.911	-0.001	-0.001	0.000	0.000	0.000	0.000
39	B	45	GLY	0	-0.028	-0.014	50.093	0.000	0.000	0.000	0.000	0.000	0.000
40	B	46	ASP	-1	-0.896	-0.959	47.567	0.008	0.008	0.000	0.000	0.000	0.000
41	B	47	THR	0	-0.027	-0.011	45.602	-0.001	-0.001	0.000	0.000	0.000	0.000
42	B	48	GLY	0	0.002	0.013	48.618	-0.002	-0.002	0.000	0.000	0.000	0.000
43	B	49	MET	0	-0.077	-0.023	42.438	0.001	0.001	0.000	0.000	0.000	0.000
44	B	50	THR	0	0.028	0.011	47.804	0.002	0.002	0.000	0.000	0.000	0.000
45	B	51	TYR	0	0.111	0.044	46.259	0.000	0.000	0.000	0.000	0.000	0.000
46	B	52	GLN	0	0.028	0.009	45.251	0.001	0.001	0.000	0.000	0.000	0.000
47	B	53	ALA	0	-0.030	-0.010	44.830	0.001	0.001	0.000	0.000	0.000	0.000
48	B	54	TRP	0	0.056	0.023	38.223	0.000	0.000	0.000	0.000	0.000	0.000
49	B	55	GLN	0	0.001	0.018	40.713	0.003	0.003	0.000	0.000	0.000	0.000
50	B	56	ALA	0	-0.023	-0.015	40.059	0.002	0.002	0.000	0.000	0.000	0.000
51	B	57	GLN	0	-0.015	-0.024	39.261	0.000	0.000	0.000	0.000	0.000	0.000
52	B	58	TRP	0	-0.018	-0.001	33.416	-0.004	-0.004	0.000	0.000	0.000	0.000
53	B	59	ASN	0	-0.012	-0.026	35.191	0.005	0.005	0.000	0.000	0.000	0.000
54	B	60	GLN	0	-0.029	-0.019	34.431	0.006	0.006	0.000	0.000	0.000	0.000
55	B	61	ALA	0	0.050	0.023	33.248	-0.001	-0.001	0.000	0.000	0.000	0.000
56	B	62	MET	0	-0.012	0.002	29.030	-0.001	-0.001	0.000	0.000	0.000	0.000
57	B	63	GLU	-1	-0.855	-0.904	29.559	0.061	0.061	0.000	0.000	0.000	0.000
58	B	64	GLU	-1	-0.983	-0.998	28.819	0.004	0.004	0.000	0.000	0.000	0.000
59	B	65	LEU	0	0.021	0.023	26.090	-0.006	-0.006	0.000	0.000	0.000	0.000
60	B	66	VAL	0	0.016	0.000	24.722	0.002	0.002	0.000	0.000	0.000	0.000
61	B	67	ARG	1	0.805	0.886	23.887	-0.039	-0.039	0.000	0.000	0.000	0.000
62	B	68	ALA	0	0.006	0.014	23.498	-0.007	-0.007	0.000	0.000	0.000	0.000
63	B	69	TYR	0	-0.001	-0.012	17.635	-0.005	-0.005	0.000	0.000	0.000	0.000
64	B	70	ARG	1	0.976	0.972	19.232	-0.139	-0.139	0.000	0.000	0.000	0.000
65	B	71	ALA	0	0.023	0.031	19.095	0.006	0.006	0.000	0.000	0.000	0.000
66	B	72	MET	0	-0.022	0.044	16.260	-0.039	-0.039	0.000	0.000	0.000	0.000
67	B	73	ALA	0	0.065	0.032	14.827	-0.037	-0.037	0.000	0.000	0.000	0.000
68	B	74	THR	0	-0.008	0.002	14.534	0.028	0.028	0.000	0.000	0.000	0.000
69	B	75	THR	0	-0.068	-0.075	14.533	-0.011	-0.011	0.000	0.000	0.000	0.000
70	B	76	HIS	0	-0.045	-0.024	7.783	-0.208	-0.208	0.000	0.000	0.000	0.000
71	B	77	GLU	-1	-0.866	-0.927	10.457	0.375	0.375	0.000	0.000	0.000	0.000
72	B	78	GLN	0	-0.038	-0.049	11.987	0.009	0.009	0.000	0.000	0.000	0.000
73	B	79	ASN	0	-0.044	-0.007	9.239	-0.191	-0.191	0.000	0.000	0.000	0.000
74	B	80	THR	0	0.031	-0.027	6.100	-0.251	-0.251	0.000	0.000	0.000	0.000
75	B	81	MET	0	-0.045	-0.020	7.960	-0.071	-0.071	0.000	0.000	0.000	0.000
76	B	82	ALA	0	0.027	0.027	10.551	0.023	0.023	0.000	0.000	0.000	0.000
77	B	83	MET	0	-0.102	-0.039	5.679	0.115	0.115	0.000	0.000	0.000	0.000
78	B	84	SER	0	-0.016	-0.006	6.618	-0.051	-0.051	0.000	0.000	0.000	0.000
79	B	85	ALA	0	0.000	0.010	7.419	0.097	0.097	0.000	0.000	0.000	0.000
80	B	86	ARG	1	0.865	0.937	9.339	0.662	0.662	0.000	0.000	0.000	0.000

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