FMO DATABASE

FMODB ID: YQ2Q2

Calculation Name: 3G1J-A-Xray312

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3G1J

Chain ID: A

ChEMBL ID:

UniProt ID: D0VX16

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	91
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-695350.85204
FMO2-HF: Nuclear repulsion	657165.234275
FMO2-HF: Total energy	-38185.617765
FMO2-MP2: Total energy	-38294.143049

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:0:GLY )

Summations of interaction energy for fragment #1(A:0:GLY )

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.
-6.364	-2.998	1.314	-2.671	-2.01	-0.017

Interaction energy analysis for fragmet #1(A:0:GLY )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : 0.000

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	A	2	ASP	-1	-0.844	-0.933	3.788	-4.032	-2.715	-0.003	-0.745	-0.569	0.004
4	A	3	ARG	1	0.941	0.940	5.322	2.791	2.791	0.000	0.000	0.000	0.000
5	A	4	ASP	-1	-0.875	-0.914	7.997	-0.857	-0.857	0.000	0.000	0.000	0.000
6	A	5	TYR	0	-0.088	-0.033	9.944	0.364	0.364	0.000	0.000	0.000	0.000
7	A	6	LEU	0	-0.126	-0.047	7.647	0.215	0.215	0.000	0.000	0.000	0.000
8	A	7	GLN	0	-0.032	-0.019	11.859	0.101	0.101	0.000	0.000	0.000	0.000
9	A	8	SER	0	0.050	0.005	14.245	-0.012	-0.012	0.000	0.000	0.000	0.000
10	A	9	GLU	-1	-0.879	-0.929	15.629	-0.236	-0.236	0.000	0.000	0.000	0.000
11	A	10	TYR	0	0.015	0.009	17.236	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	11	GLY	0	0.025	0.019	19.028	0.028	0.028	0.000	0.000	0.000	0.000
13	A	12	VAL	0	0.008	0.002	21.373	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	13	LEU	0	-0.059	-0.006	16.046	0.015	0.015	0.000	0.000	0.000	0.000
15	A	14	LYS	1	0.934	0.940	17.973	0.215	0.215	0.000	0.000	0.000	0.000
16	A	15	ALA	0	0.025	0.003	13.294	0.036	0.036	0.000	0.000	0.000	0.000
17	A	16	GLY	0	-0.046	-0.027	13.827	0.029	0.029	0.000	0.000	0.000	0.000
18	A	17	GLN	0	-0.025	-0.007	15.126	0.093	0.093	0.000	0.000	0.000	0.000
19	A	18	CYS	0	0.004	-0.007	16.168	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	19	TYR	0	0.004	0.002	16.882	-0.018	-0.018	0.000	0.000	0.000	0.000
21	A	20	LYS	1	1.001	1.011	18.728	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	21	VAL	0	0.014	0.007	18.924	-0.025	-0.025	0.000	0.000	0.000	0.000
23	A	22	VAL	0	-0.046	-0.043	21.522	0.017	0.017	0.000	0.000	0.000	0.000
24	A	23	ARG	1	0.932	0.968	24.160	0.021	0.021	0.000	0.000	0.000	0.000
25	A	24	SER	0	0.014	0.013	23.202	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	25	PHE	0	-0.017	0.003	17.521	-0.014	-0.014	0.000	0.000	0.000	0.000
27	A	26	ARG	1	0.962	0.984	20.669	-0.075	-0.075	0.000	0.000	0.000	0.000
28	A	27	ASP	-1	-0.773	-0.882	15.380	0.013	0.013	0.000	0.000	0.000	0.000
29	A	28	TYR	0	-0.028	-0.022	17.924	0.014	0.014	0.000	0.000	0.000	0.000
30	A	29	ARG	1	0.894	0.948	11.557	0.131	0.131	0.000	0.000	0.000	0.000
31	A	30	ASN	0	-0.036	-0.024	17.972	0.045	0.045	0.000	0.000	0.000	0.000
32	A	31	ILE	0	0.023	0.021	15.219	0.031	0.031	0.000	0.000	0.000	0.000
33	A	32	ASN	0	-0.025	-0.025	18.311	-0.053	-0.053	0.000	0.000	0.000	0.000
34	A	33	TYR	0	-0.036	-0.033	13.819	0.049	0.049	0.000	0.000	0.000	0.000
35	A	34	GLU	-1	-0.922	-0.961	19.158	0.121	0.121	0.000	0.000	0.000	0.000
36	A	35	ARG	1	0.942	0.953	21.636	-0.046	-0.046	0.000	0.000	0.000	0.000
37	A	36	GLY	0	-0.054	-0.033	23.507	0.009	0.009	0.000	0.000	0.000	0.000
38	A	37	ASP	-1	-0.857	-0.921	18.002	0.209	0.209	0.000	0.000	0.000	0.000
39	A	38	VAL	0	-0.029	-0.018	17.880	-0.034	-0.034	0.000	0.000	0.000	0.000
40	A	39	MET	0	-0.063	-0.021	13.271	0.072	0.072	0.000	0.000	0.000	0.000
41	A	40	ARG	1	0.965	0.991	10.191	0.019	0.019	0.000	0.000	0.000	0.000
42	A	41	PHE	0	0.006	0.012	11.732	-0.033	-0.033	0.000	0.000	0.000	0.000
43	A	42	LEU	0	-0.061	-0.037	6.391	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	43	GLY	0	0.081	0.038	10.293	-0.121	-0.121	0.000	0.000	0.000	0.000
45	A	44	SER	0	-0.062	-0.029	11.186	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	45	ASN	0	0.089	0.042	12.118	-0.054	-0.054	0.000	0.000	0.000	0.000
47	A	46	PHE	0	-0.006	-0.002	13.826	0.084	0.084	0.000	0.000	0.000	0.000
48	A	47	VAL	0	0.051	0.041	15.767	-0.015	-0.015	0.000	0.000	0.000	0.000
49	A	48	PRO	0	-0.005	-0.034	18.463	0.049	0.049	0.000	0.000	0.000	0.000
50	A	49	TYR	0	-0.023	0.007	21.974	0.029	0.029	0.000	0.000	0.000	0.000
51	A	50	GLU	-1	-0.886	-0.957	17.898	-0.304	-0.304	0.000	0.000	0.000	0.000
52	A	51	SER	0	-0.054	-0.019	21.833	0.023	0.023	0.000	0.000	0.000	0.000
53	A	52	GLY	0	0.019	0.013	17.905	0.027	0.027	0.000	0.000	0.000	0.000
54	A	53	LEU	0	-0.041	-0.011	16.255	-0.059	-0.059	0.000	0.000	0.000	0.000
55	A	54	SER	0	-0.025	-0.004	10.992	0.047	0.047	0.000	0.000	0.000	0.000
56	A	55	LEU	0	-0.021	-0.018	12.643	-0.082	-0.082	0.000	0.000	0.000	0.000
57	A	56	PHE	0	0.070	0.030	6.332	0.067	0.067	0.000	0.000	0.000	0.000
58	A	57	PHE	0	0.006	-0.007	8.951	-0.023	-0.023	0.000	0.000	0.000	0.000
59	A	58	ASP	-1	-0.886	-0.936	8.369	0.663	0.663	0.000	0.000	0.000	0.000
60	A	59	LYS	1	0.933	0.949	9.563	-0.414	-0.414	0.000	0.000	0.000	0.000
61	A	60	ASN	0	-0.047	-0.030	11.616	0.088	0.088	0.000	0.000	0.000	0.000
62	A	61	GLY	0	0.033	0.024	10.266	0.061	0.061	0.000	0.000	0.000	0.000
63	A	62	SER	0	-0.027	0.001	7.629	0.495	0.495	0.000	0.000	0.000	0.000
64	A	63	GLU	-1	-0.825	-0.915	2.584	-5.962	-3.913	1.317	-1.926	-1.441	-0.021
65	A	64	ARG	1	0.903	0.947	5.955	-0.335	-0.335	0.000	0.000	0.000	0.000
66	A	65	GLN	0	0.019	0.005	7.744	-0.172	-0.172	0.000	0.000	0.000	0.000
67	A	66	ILE	0	-0.034	-0.012	9.260	0.085	0.085	0.000	0.000	0.000	0.000
68	A	67	MET	0	-0.021	0.025	13.005	-0.103	-0.103	0.000	0.000	0.000	0.000
69	A	68	LEU	0	0.008	-0.011	14.894	0.061	0.061	0.000	0.000	0.000	0.000
70	A	69	CYS	0	0.065	0.044	18.305	-0.035	-0.035	0.000	0.000	0.000	0.000
71	A	70	VAL	0	-0.019	-0.014	20.598	0.027	0.027	0.000	0.000	0.000	0.000
72	A	71	ARG	1	0.938	0.939	23.100	0.117	0.117	0.000	0.000	0.000	0.000
73	A	72	PRO	0	-0.011	-0.013	26.485	0.006	0.006	0.000	0.000	0.000	0.000
74	A	73	GLH	0	0.054	0.039	28.275	0.003	0.003	0.000	0.000	0.000	0.000
75	A	74	PHE	0	-0.013	-0.004	23.805	0.007	0.007	0.000	0.000	0.000	0.000
76	A	75	GLN	0	0.101	0.043	21.164	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	76	MET	0	-0.024	0.005	23.148	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	77	GLU	-1	-0.850	-0.897	25.273	-0.064	-0.064	0.000	0.000	0.000	0.000
79	A	78	ILE	0	0.045	0.024	20.495	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	79	ALA	0	0.019	0.004	20.984	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	80	HIS	1	0.877	0.922	22.039	0.130	0.130	0.000	0.000	0.000	0.000
82	A	81	HIS	1	0.891	0.955	24.863	0.088	0.088	0.000	0.000	0.000	0.000
83	A	82	LEU	0	0.075	0.042	19.732	0.012	0.012	0.000	0.000	0.000	0.000
84	A	83	ASP	-1	-0.876	-0.926	23.102	-0.080	-0.080	0.000	0.000	0.000	0.000
85	A	84	SER	0	-0.054	-0.025	25.459	0.016	0.016	0.000	0.000	0.000	0.000
86	A	85	TYR	0	-0.137	-0.099	21.816	0.018	0.018	0.000	0.000	0.000	0.000
87	A	86	PHE	0	-0.002	0.004	17.054	0.016	0.016	0.000	0.000	0.000	0.000
88	A	87	CYS	0	0.021	0.007	21.823	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	88	LYS	1	0.931	0.974	21.447	0.099	0.099	0.000	0.000	0.000	0.000
90	A	89	LEU	0	-0.042	-0.027	21.645	0.007	0.007	0.000	0.000	0.000	0.000
91	A	90	NME	0	0.015	0.024	22.213	0.018	0.018	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:GLY )