FMO DATABASE

FMODB ID: Z6VLN

Calculation Name: 1GO3-F-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1GO3

Chain ID: F

ChEMBL ID:

UniProt ID: Q57840

Base Structure: X-ray

Registration Date: 2023-06-22

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	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	107
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-799850.523626
FMO2-HF: Nuclear repulsion	756841.801228
FMO2-HF: Total energy	-43008.722399
FMO2-MP2: Total energy	-43134.678853

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(F:1:MET)

Summations of interaction energy for fragment #1(F: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.
-6.413	-0.913	2.919	-2.754	-5.666	-0.017

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / q_NPA : 0.018

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

Sort

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	F	3	GLY	0	0.018	0.024	3.628	-1.082	1.510	0.029	-1.194	-1.427	0.002
4	F	4	LYS	1	0.918	0.939	2.639	-3.712	-1.333	1.464	-1.360	-2.483	-0.010
5	F	5	LYS	1	0.989	0.983	2.663	-0.540	-0.110	1.427	-0.193	-1.664	-0.009
6	F	6	ILE	0	0.048	0.041	4.376	0.016	0.115	-0.001	-0.007	-0.092	0.000
7	F	7	LEU	0	-0.052	-0.041	6.874	0.308	0.308	0.000	0.000	0.000	0.000
8	F	8	GLY	0	0.015	0.009	9.810	0.183	0.183	0.000	0.000	0.000	0.000
9	F	9	GLU	-1	-0.901	-0.911	11.751	-0.760	-0.760	0.000	0.000	0.000	0.000
10	F	10	ARG	1	0.848	0.909	14.016	0.499	0.499	0.000	0.000	0.000	0.000
11	F	11	TYR	0	-0.070	-0.057	15.471	-0.022	-0.022	0.000	0.000	0.000	0.000
12	F	12	VAL	0	-0.035	-0.021	19.371	0.014	0.014	0.000	0.000	0.000	0.000
13	F	13	THR	0	0.076	0.042	21.875	-0.003	-0.003	0.000	0.000	0.000	0.000
14	F	14	VAL	0	-0.013	-0.016	24.070	-0.031	-0.031	0.000	0.000	0.000	0.000
15	F	15	SER	0	0.015	-0.017	25.132	-0.014	-0.014	0.000	0.000	0.000	0.000
16	F	16	GLU	-1	-0.786	-0.867	22.994	-0.399	-0.399	0.000	0.000	0.000	0.000
17	F	17	ALA	0	-0.015	-0.009	21.037	-0.028	-0.028	0.000	0.000	0.000	0.000
18	F	18	ALA	0	0.015	0.010	22.409	-0.023	-0.023	0.000	0.000	0.000	0.000
19	F	19	GLU	-1	-0.797	-0.879	25.172	-0.324	-0.324	0.000	0.000	0.000	0.000
20	F	20	ILE	0	-0.026	-0.002	19.486	-0.015	-0.015	0.000	0.000	0.000	0.000
21	F	21	MET	0	-0.023	-0.017	19.521	-0.054	-0.054	0.000	0.000	0.000	0.000
22	F	22	TYR	0	0.009	0.009	22.330	0.005	0.005	0.000	0.000	0.000	0.000
23	F	23	ASN	0	-0.033	-0.033	24.147	0.018	0.018	0.000	0.000	0.000	0.000
24	F	24	ARG	1	0.760	0.862	18.279	0.553	0.553	0.000	0.000	0.000	0.000
25	F	25	ALA	0	-0.006	-0.002	22.142	-0.009	-0.009	0.000	0.000	0.000	0.000
26	F	26	GLN	0	-0.049	-0.017	24.785	0.037	0.037	0.000	0.000	0.000	0.000
27	F	27	ILE	0	-0.045	-0.012	20.924	0.010	0.010	0.000	0.000	0.000	0.000
28	F	28	GLY	0	-0.009	-0.005	23.424	-0.014	-0.014	0.000	0.000	0.000	0.000
29	F	29	GLU	-1	-0.929	-0.950	23.714	-0.305	-0.305	0.000	0.000	0.000	0.000
30	F	30	LEU	0	-0.014	0.012	20.987	-0.054	-0.054	0.000	0.000	0.000	0.000
31	F	31	SER	0	0.039	0.017	17.365	0.031	0.031	0.000	0.000	0.000	0.000
32	F	32	TYR	0	0.069	0.017	19.959	0.011	0.011	0.000	0.000	0.000	0.000
33	F	33	GLU	-1	-0.906	-0.949	16.536	-0.431	-0.431	0.000	0.000	0.000	0.000
34	F	34	GLN	0	0.035	0.016	15.561	0.044	0.044	0.000	0.000	0.000	0.000
35	F	35	GLY	0	0.040	0.025	19.794	0.011	0.011	0.000	0.000	0.000	0.000
36	F	36	CYS	0	-0.038	-0.026	22.150	0.026	0.026	0.000	0.000	0.000	0.000
37	F	37	ALA	0	-0.002	0.002	19.678	0.016	0.016	0.000	0.000	0.000	0.000
38	F	38	LEU	0	0.009	0.004	21.799	0.011	0.011	0.000	0.000	0.000	0.000
39	F	39	ASP	-1	-0.849	-0.908	24.297	-0.187	-0.187	0.000	0.000	0.000	0.000
40	F	40	TYR	0	0.001	-0.001	23.222	0.008	0.008	0.000	0.000	0.000	0.000
41	F	41	LEU	0	-0.018	-0.020	21.020	0.010	0.010	0.000	0.000	0.000	0.000
42	F	42	GLN	0	-0.020	-0.033	25.606	0.014	0.014	0.000	0.000	0.000	0.000
43	F	43	LYS	1	0.773	0.882	28.937	0.203	0.203	0.000	0.000	0.000	0.000
44	F	44	PHE	0	-0.025	-0.011	27.660	0.017	0.017	0.000	0.000	0.000	0.000
45	F	45	ALA	0	-0.015	0.003	28.679	0.001	0.001	0.000	0.000	0.000	0.000
46	F	46	LYS	1	0.856	0.940	30.050	0.144	0.144	0.000	0.000	0.000	0.000
47	F	47	LEU	0	0.018	0.028	32.180	0.010	0.010	0.000	0.000	0.000	0.000
48	F	48	ASP	-1	-0.782	-0.871	31.752	-0.215	-0.215	0.000	0.000	0.000	0.000
49	F	49	LYS	1	0.835	0.873	26.363	0.312	0.312	0.000	0.000	0.000	0.000
50	F	50	GLU	-1	-0.902	-0.933	29.777	-0.196	-0.196	0.000	0.000	0.000	0.000
51	F	51	GLU	-1	-0.801	-0.904	32.129	-0.162	-0.162	0.000	0.000	0.000	0.000
52	F	52	ALA	0	-0.007	-0.003	29.555	0.002	0.002	0.000	0.000	0.000	0.000
53	F	53	LYS	1	0.819	0.898	24.508	0.329	0.329	0.000	0.000	0.000	0.000
54	F	54	LYS	1	0.829	0.896	29.318	0.174	0.174	0.000	0.000	0.000	0.000
55	F	55	LEU	0	0.036	0.046	32.316	0.007	0.007	0.000	0.000	0.000	0.000
56	F	56	VAL	0	-0.025	-0.023	26.046	0.004	0.004	0.000	0.000	0.000	0.000
57	F	57	GLU	-1	-0.943	-0.974	28.948	-0.221	-0.221	0.000	0.000	0.000	0.000
58	F	58	GLU	-1	-0.761	-0.841	30.644	-0.124	-0.124	0.000	0.000	0.000	0.000
59	F	59	LEU	0	-0.005	-0.003	30.841	0.009	0.009	0.000	0.000	0.000	0.000
60	F	60	ILE	0	-0.019	-0.017	25.909	0.005	0.005	0.000	0.000	0.000	0.000
61	F	61	SER	0	-0.093	-0.057	29.977	0.007	0.007	0.000	0.000	0.000	0.000
62	F	62	LEU	0	-0.053	-0.012	33.216	0.009	0.009	0.000	0.000	0.000	0.000
63	F	63	GLY	0	-0.044	-0.019	30.888	0.008	0.008	0.000	0.000	0.000	0.000
64	F	64	ILE	0	-0.040	-0.005	28.841	0.002	0.002	0.000	0.000	0.000	0.000
65	F	65	ASP	-1	-0.803	-0.867	24.424	-0.180	-0.180	0.000	0.000	0.000	0.000
66	F	66	GLU	-1	-0.769	-0.904	20.538	-0.370	-0.370	0.000	0.000	0.000	0.000
67	F	67	LYS	1	0.854	0.934	17.372	0.288	0.288	0.000	0.000	0.000	0.000
68	F	68	THR	0	-0.007	-0.025	22.969	0.003	0.003	0.000	0.000	0.000	0.000
69	F	69	ALA	0	0.020	0.023	26.619	0.006	0.006	0.000	0.000	0.000	0.000
70	F	70	VAL	0	-0.002	-0.007	23.023	0.001	0.001	0.000	0.000	0.000	0.000
71	F	71	LYS	1	0.815	0.898	23.363	0.241	0.241	0.000	0.000	0.000	0.000
72	F	72	ILE	0	0.031	0.004	27.155	0.009	0.009	0.000	0.000	0.000	0.000
73	F	73	ALA	0	0.023	0.005	28.793	0.007	0.007	0.000	0.000	0.000	0.000
74	F	74	ASP	-1	-0.842	-0.903	25.331	-0.268	-0.268	0.000	0.000	0.000	0.000
75	F	75	ILE	0	-0.054	-0.029	28.806	0.004	0.004	0.000	0.000	0.000	0.000
76	F	76	LEU	0	-0.013	0.001	31.391	0.009	0.009	0.000	0.000	0.000	0.000
77	F	77	PRO	0	-0.033	-0.003	33.398	0.005	0.005	0.000	0.000	0.000	0.000
78	F	78	GLU	-1	-0.904	-0.974	36.075	-0.107	-0.107	0.000	0.000	0.000	0.000
79	F	79	ASP	-1	-0.877	-0.934	39.528	-0.070	-0.070	0.000	0.000	0.000	0.000
80	F	80	LEU	0	0.040	0.001	39.258	-0.004	-0.004	0.000	0.000	0.000	0.000
81	F	81	ASP	-1	-0.893	-0.941	39.009	-0.055	-0.055	0.000	0.000	0.000	0.000
82	F	82	ASP	-1	-0.823	-0.902	35.984	-0.106	-0.106	0.000	0.000	0.000	0.000
83	F	83	LEU	0	-0.017	-0.009	34.330	-0.007	-0.007	0.000	0.000	0.000	0.000
84	F	84	ARG	1	0.813	0.895	34.215	0.055	0.055	0.000	0.000	0.000	0.000
85	F	85	ALA	0	-0.046	-0.009	33.106	0.003	0.003	0.000	0.000	0.000	0.000
86	F	86	ILE	0	-0.027	-0.004	29.203	-0.005	-0.005	0.000	0.000	0.000	0.000
87	F	87	TYR	0	-0.046	-0.031	29.561	-0.007	-0.007	0.000	0.000	0.000	0.000
88	F	88	TYR	0	0.058	0.020	28.267	0.018	0.018	0.000	0.000	0.000	0.000
89	F	89	LYS	1	0.823	0.902	29.631	0.020	0.020	0.000	0.000	0.000	0.000
90	F	90	ARG	1	0.815	0.901	27.287	0.119	0.119	0.000	0.000	0.000	0.000
91	F	91	GLU	-1	-0.867	-0.914	32.131	-0.043	-0.043	0.000	0.000	0.000	0.000
92	F	92	LEU	0	-0.037	-0.034	34.384	-0.008	-0.008	0.000	0.000	0.000	0.000
93	F	93	PRO	0	-0.011	-0.006	33.767	0.004	0.004	0.000	0.000	0.000	0.000
94	F	94	GLU	-1	-0.907	-0.956	36.388	-0.050	-0.050	0.000	0.000	0.000	0.000
95	F	95	ASN	0	-0.067	-0.037	36.047	0.003	0.003	0.000	0.000	0.000	0.000
96	F	96	ALA	0	0.001	-0.002	37.818	-0.006	-0.006	0.000	0.000	0.000	0.000
97	F	97	GLU	-1	-0.828	-0.946	38.852	-0.076	-0.076	0.000	0.000	0.000	0.000
98	F	98	GLU	-1	-0.899	-0.930	39.117	-0.094	-0.094	0.000	0.000	0.000	0.000
99	F	99	ILE	0	-0.006	-0.004	34.153	-0.006	-0.006	0.000	0.000	0.000	0.000
100	F	100	LEU	0	-0.017	-0.001	37.482	-0.006	-0.006	0.000	0.000	0.000	0.000
101	F	101	GLU	-1	-0.867	-0.903	39.781	-0.085	-0.085	0.000	0.000	0.000	0.000
102	F	102	ILE	0	-0.009	-0.013	36.239	-0.003	-0.003	0.000	0.000	0.000	0.000
103	F	103	VAL	0	-0.009	-0.008	35.271	-0.006	-0.006	0.000	0.000	0.000	0.000
104	F	104	ARG	1	0.789	0.864	37.966	0.084	0.084	0.000	0.000	0.000	0.000
105	F	105	LYS	1	0.827	0.921	38.739	0.130	0.130	0.000	0.000	0.000	0.000
106	F	106	TYR	0	-0.071	-0.049	35.811	-0.007	-0.007	0.000	0.000	0.000	0.000
107	F	107	ILE	0	-0.097	-0.046	39.413	0.004	0.004	0.000	0.000	0.000	0.000

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