FMO DATABASE

FMODB ID: 85GYY

Calculation Name: 1J0W-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1J0W

Chain ID: A

ChEMBL ID:

UniProt ID: Q9P104

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	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	99
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-777812.143025
FMO2-HF: Nuclear repulsion	737251.729335
FMO2-HF: Total energy	-40560.41369
FMO2-MP2: Total energy	-40677.544687

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:9:GLN)

Summations of interaction energy for fragment #1(A:9:GLN)

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.
-16.425	-8.557	2.703	-4.443	-6.129	8.673617379884E-19

Interaction energy analysis for fragmet #1(A:9:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.041 / q_NPA : 0.057

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	A	11	GLU	-1	-0.927	-0.932	3.603	-5.604	-3.111	0.116	-1.508	-1.102	0.008
4	A	12	ARG	1	0.841	0.912	6.224	-2.217	-2.217	0.000	0.000	0.000	0.000
5	A	13	PHE	0	0.018	-0.005	2.113	0.925	2.663	1.507	-0.825	-2.421	0.005
6	A	14	ASN	0	-0.002	0.009	5.218	-1.790	-1.790	0.000	0.000	0.000	0.000
7	A	15	VAL	0	-0.041	-0.014	6.881	-0.559	-0.559	0.000	0.000	0.000	0.000
8	A	16	TYR	0	0.030	0.010	9.632	0.011	0.011	0.000	0.000	0.000	0.000
9	A	17	LEU	0	-0.014	0.004	13.119	-0.069	-0.069	0.000	0.000	0.000	0.000
10	A	18	MET	0	0.001	-0.009	16.027	-0.042	-0.042	0.000	0.000	0.000	0.000
11	A	19	PRO	0	0.024	0.006	18.835	0.027	0.027	0.000	0.000	0.000	0.000
12	A	20	SER	0	-0.031	-0.015	22.060	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	21	PRO	0	0.001	-0.007	23.962	0.007	0.007	0.000	0.000	0.000	0.000
14	A	22	ASN	0	-0.012	-0.001	25.344	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	23	LEU	0	-0.037	-0.005	19.769	0.015	0.015	0.000	0.000	0.000	0.000
16	A	24	ASP	-1	-0.922	-0.965	24.264	0.136	0.136	0.000	0.000	0.000	0.000
17	A	25	VAL	0	-0.010	0.014	19.343	0.002	0.002	0.000	0.000	0.000	0.000
18	A	26	HIS	0	-0.045	-0.042	19.089	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	27	GLY	0	0.003	0.017	17.192	0.009	0.009	0.000	0.000	0.000	0.000
20	A	28	GLU	-1	-0.947	-0.985	12.481	0.389	0.389	0.000	0.000	0.000	0.000
21	A	29	CYS	0	-0.045	-0.019	12.317	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	30	ALA	0	0.003	-0.008	9.098	0.182	0.182	0.000	0.000	0.000	0.000
23	A	31	LEU	0	0.009	0.011	8.925	-0.221	-0.221	0.000	0.000	0.000	0.000
24	A	32	GLN	0	-0.005	-0.016	8.484	0.886	0.886	0.000	0.000	0.000	0.000
25	A	33	ILE	0	0.024	0.027	8.535	-0.222	-0.222	0.000	0.000	0.000	0.000
26	A	34	THR	0	-0.082	-0.045	11.064	-0.038	-0.038	0.000	0.000	0.000	0.000
27	A	35	TYR	0	-0.009	-0.017	13.682	-0.033	-0.033	0.000	0.000	0.000	0.000
28	A	36	GLU	-1	-0.855	-0.933	15.501	0.206	0.206	0.000	0.000	0.000	0.000
29	A	37	TYR	0	-0.002	0.007	16.291	-0.029	-0.029	0.000	0.000	0.000	0.000
30	A	38	ILE	0	0.034	0.045	13.201	0.062	0.062	0.000	0.000	0.000	0.000
31	A	39	CYS	0	-0.113	-0.074	13.637	-0.078	-0.078	0.000	0.000	0.000	0.000
32	A	40	LEU	0	0.035	0.034	13.048	0.189	0.189	0.000	0.000	0.000	0.000
33	A	41	TRP	0	-0.045	-0.033	12.374	-0.192	-0.192	0.000	0.000	0.000	0.000
34	A	42	ASP	-1	-0.763	-0.884	13.830	0.551	0.551	0.000	0.000	0.000	0.000
35	A	43	VAL	0	0.034	0.009	11.307	0.154	0.154	0.000	0.000	0.000	0.000
36	A	44	GLN	0	0.016	0.020	14.140	0.011	0.011	0.000	0.000	0.000	0.000
37	A	45	ASN	0	-0.015	-0.001	17.454	0.019	0.019	0.000	0.000	0.000	0.000
38	A	46	PRO	0	0.025	0.020	13.676	0.004	0.004	0.000	0.000	0.000	0.000
39	A	47	ARG	1	0.900	0.932	15.486	-0.407	-0.407	0.000	0.000	0.000	0.000
40	A	48	VAL	0	0.007	0.007	18.234	-0.039	-0.039	0.000	0.000	0.000	0.000
41	A	49	LYS	1	0.881	0.952	17.090	-0.496	-0.496	0.000	0.000	0.000	0.000
42	A	50	LEU	0	-0.002	-0.008	16.355	-0.057	-0.057	0.000	0.000	0.000	0.000
43	A	51	ILE	0	0.089	0.055	18.007	-0.046	-0.046	0.000	0.000	0.000	0.000
44	A	52	SER	0	-0.090	-0.055	17.903	0.095	0.095	0.000	0.000	0.000	0.000
45	A	53	TRP	0	0.033	0.011	16.353	-0.020	-0.020	0.000	0.000	0.000	0.000
46	A	54	PRO	0	0.027	0.010	18.617	0.032	0.032	0.000	0.000	0.000	0.000
47	A	55	LEU	0	0.035	0.008	14.155	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	56	SER	0	0.029	0.015	18.074	-0.016	-0.016	0.000	0.000	0.000	0.000
49	A	57	ALA	0	-0.067	-0.020	21.276	-0.020	-0.020	0.000	0.000	0.000	0.000
50	A	58	LEU	0	-0.023	-0.011	16.436	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	59	ARG	1	0.836	0.950	20.649	-0.103	-0.103	0.000	0.000	0.000	0.000
52	A	60	ARG	1	0.956	0.971	20.301	-0.042	-0.042	0.000	0.000	0.000	0.000
53	A	61	TYR	0	0.045	0.005	13.708	0.030	0.030	0.000	0.000	0.000	0.000
54	A	62	GLY	0	-0.027	0.000	15.009	-0.018	-0.018	0.000	0.000	0.000	0.000
55	A	63	ARG	1	0.762	0.871	10.579	0.123	0.123	0.000	0.000	0.000	0.000
56	A	64	ASP	-1	-0.848	-0.895	12.978	-0.339	-0.339	0.000	0.000	0.000	0.000
57	A	65	THR	0	-0.047	-0.031	11.337	-0.026	-0.026	0.000	0.000	0.000	0.000
58	A	66	THR	0	0.009	-0.021	10.658	-0.258	-0.258	0.000	0.000	0.000	0.000
59	A	67	TRP	0	0.009	0.007	12.001	0.078	0.078	0.000	0.000	0.000	0.000
60	A	68	PHE	0	0.034	0.008	10.949	-0.025	-0.025	0.000	0.000	0.000	0.000
61	A	69	THR	0	-0.046	-0.005	13.059	0.025	0.025	0.000	0.000	0.000	0.000
62	A	70	PHE	0	0.067	0.014	15.237	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	71	GLU	-1	-0.913	-0.954	18.003	0.053	0.053	0.000	0.000	0.000	0.000
64	A	72	ALA	0	0.012	0.012	21.274	0.007	0.007	0.000	0.000	0.000	0.000
65	A	73	GLY	0	-0.012	-0.022	22.723	-0.021	-0.021	0.000	0.000	0.000	0.000
66	A	74	ARG	1	0.931	0.937	25.773	-0.082	-0.082	0.000	0.000	0.000	0.000
67	A	75	MET	0	-0.050	-0.011	27.249	0.002	0.002	0.000	0.000	0.000	0.000
68	A	76	CYS	0	-0.056	0.009	23.751	0.016	0.016	0.000	0.000	0.000	0.000
69	A	77	GLU	-1	-0.886	-0.946	24.290	0.254	0.254	0.000	0.000	0.000	0.000
70	A	78	THR	0	0.018	0.016	22.604	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	79	GLY	0	0.027	0.012	25.557	-0.019	-0.019	0.000	0.000	0.000	0.000
72	A	80	GLU	-1	-0.872	-0.972	25.883	0.089	0.089	0.000	0.000	0.000	0.000
73	A	81	GLY	0	-0.013	-0.017	25.191	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	82	LEU	0	0.004	0.021	21.554	0.007	0.007	0.000	0.000	0.000	0.000
75	A	83	PHE	0	0.003	0.002	18.206	0.008	0.008	0.000	0.000	0.000	0.000
76	A	84	ILE	0	0.019	0.005	16.977	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	85	PHE	0	0.047	0.014	12.337	0.047	0.047	0.000	0.000	0.000	0.000
78	A	86	GLN	0	-0.017	-0.006	12.514	-0.115	-0.115	0.000	0.000	0.000	0.000
79	A	87	THR	0	0.018	-0.001	6.915	-0.219	-0.219	0.000	0.000	0.000	0.000
80	A	88	ARG	1	0.982	0.979	5.164	2.359	2.359	0.000	0.000	0.000	0.000
81	A	89	ASP	-1	-0.935	-0.965	3.138	-10.123	-7.113	0.323	-1.609	-1.724	-0.012
82	A	90	GLY	0	0.043	0.041	5.689	0.560	0.560	0.000	0.000	0.000	0.000
83	A	91	GLU	-1	-0.773	-0.864	6.887	0.149	0.149	0.000	0.000	0.000	0.000
84	A	92	ALA	0	0.015	0.007	2.325	-0.503	0.005	0.758	-0.487	-0.779	-0.001
85	A	93	ILE	0	-0.023	-0.016	4.297	-0.140	-0.021	-0.001	-0.014	-0.103	0.000
86	A	94	TYR	0	0.034	0.009	6.849	0.003	0.003	0.000	0.000	0.000	0.000
87	A	95	GLN	0	-0.035	-0.039	6.930	0.016	0.016	0.000	0.000	0.000	0.000
88	A	96	LYS	1	0.908	0.968	5.240	-0.101	-0.101	0.000	0.000	0.000	0.000
89	A	97	VAL	0	0.023	0.015	8.129	0.082	0.082	0.000	0.000	0.000	0.000
90	A	98	HIS	0	0.016	0.003	11.249	0.007	0.007	0.000	0.000	0.000	0.000
91	A	99	SER	0	-0.076	-0.034	10.408	0.019	0.019	0.000	0.000	0.000	0.000
92	A	100	ALA	0	0.009	-0.012	11.832	0.007	0.007	0.000	0.000	0.000	0.000
93	A	101	ALA	0	0.017	0.006	13.512	0.013	0.013	0.000	0.000	0.000	0.000
94	A	102	LEU	0	-0.025	-0.030	16.013	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	103	ALA	0	-0.027	0.008	15.599	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	104	ILE	0	-0.022	0.018	17.377	0.000	0.000	0.000	0.000	0.000	0.000
97	A	105	ALA	0	-0.063	-0.011	19.305	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	106	GLU	-1	-0.954	-0.981	21.555	0.129	0.129	0.000	0.000	0.000	0.000
99	A	107	LEU	0	-0.079	-0.052	23.167	-0.009	-0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:GLN)