FMO DATABASE

FMODB ID: N9VGQ

Calculation Name: 4JOX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4JOX

Chain ID: A

ChEMBL ID:

UniProt ID: Q939T0

Base Structure: X-ray

Registration Date: 2023-06-21

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	118
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-934014.078556
FMO2-HF: Nuclear repulsion	888503.067791
FMO2-HF: Total energy	-45511.010765
FMO2-MP2: Total energy	-45645.523936

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:3:ALA)

Summations of interaction energy for fragment #1(A:3:ALA)

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.
-3.717	0.013	0.231	-1.767	-2.198	-0.003

Interaction energy analysis for fragmet #1(A:3:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.015 / q_NPA : -0.012

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	5	GLU	-1	-0.797	-0.887	3.503	-3.348	-1.540	0.034	-0.827	-1.015	0.003
4	A	6	VAL	0	-0.007	0.000	6.021	0.311	0.311	0.000	0.000	0.000	0.000
5	A	7	HIS	0	-0.056	-0.038	8.284	0.127	0.127	0.000	0.000	0.000	0.000
6	A	8	ILE	0	0.015	0.000	12.480	0.050	0.050	0.000	0.000	0.000	0.000
7	A	9	ASP	-1	-0.807	-0.864	15.753	-0.213	-0.213	0.000	0.000	0.000	0.000
8	A	10	VAL	0	-0.004	-0.001	19.257	0.008	0.008	0.000	0.000	0.000	0.000
9	A	11	ASN	0	-0.006	-0.025	22.053	0.009	0.009	0.000	0.000	0.000	0.000
10	A	12	ASN	0	-0.024	-0.004	25.496	0.008	0.008	0.000	0.000	0.000	0.000
11	A	13	LYS	1	0.836	0.898	28.358	0.084	0.084	0.000	0.000	0.000	0.000
12	A	14	THR	0	0.007	-0.018	30.511	0.007	0.007	0.000	0.000	0.000	0.000
13	A	15	GLY	0	0.022	0.031	33.194	0.004	0.004	0.000	0.000	0.000	0.000
14	A	16	HIS	0	-0.034	-0.015	34.066	0.006	0.006	0.000	0.000	0.000	0.000
15	A	17	THR	0	-0.032	-0.019	30.577	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	18	LEU	0	0.001	0.017	26.085	0.001	0.001	0.000	0.000	0.000	0.000
17	A	19	GLN	0	-0.039	-0.040	27.688	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	20	LEU	0	0.016	0.003	21.230	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	21	GLU	-1	-0.802	-0.879	24.844	-0.103	-0.103	0.000	0.000	0.000	0.000
20	A	22	ASP	-1	-0.898	-0.964	23.805	-0.137	-0.137	0.000	0.000	0.000	0.000
21	A	23	LYS	1	0.731	0.865	23.180	0.104	0.104	0.000	0.000	0.000	0.000
22	A	24	THR	0	-0.029	0.002	18.693	-0.011	-0.011	0.000	0.000	0.000	0.000
23	A	25	LYS	1	0.815	0.896	17.488	0.199	0.199	0.000	0.000	0.000	0.000
24	A	26	LEU	0	-0.039	-0.013	11.163	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	27	ASP	-1	-0.845	-0.921	14.357	-0.210	-0.210	0.000	0.000	0.000	0.000
26	A	28	GLY	0	0.014	0.012	10.755	0.033	0.033	0.000	0.000	0.000	0.000
27	A	29	GLY	0	0.004	0.007	7.640	-0.099	-0.099	0.000	0.000	0.000	0.000
28	A	30	ARG	1	0.806	0.882	6.890	0.784	0.784	0.000	0.000	0.000	0.000
29	A	31	TRP	0	0.080	0.018	9.218	-0.123	-0.123	0.000	0.000	0.000	0.000
30	A	32	ARG	1	0.730	0.857	5.621	0.945	0.945	0.000	0.000	0.000	0.000
31	A	33	THR	0	-0.007	-0.009	11.387	0.063	0.063	0.000	0.000	0.000	0.000
32	A	34	SER	0	0.028	0.016	14.351	-0.031	-0.031	0.000	0.000	0.000	0.000
33	A	35	PRO	0	0.003	0.004	16.008	0.022	0.022	0.000	0.000	0.000	0.000
34	A	36	THR	0	-0.013	0.009	18.957	0.020	0.020	0.000	0.000	0.000	0.000
35	A	37	ASN	0	0.078	0.049	22.551	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	38	VAL	0	-0.010	-0.007	23.992	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	39	ALA	0	0.016	0.017	26.570	0.007	0.007	0.000	0.000	0.000	0.000
38	A	40	ASN	0	0.036	0.001	29.496	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	41	ASP	-1	-0.863	-0.907	31.231	-0.073	-0.073	0.000	0.000	0.000	0.000
40	A	42	GLN	0	0.001	0.009	26.332	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	43	ILE	0	0.023	-0.002	22.233	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	44	LYS	1	0.785	0.904	21.330	0.155	0.155	0.000	0.000	0.000	0.000
43	A	45	THR	0	0.032	-0.002	15.381	0.006	0.006	0.000	0.000	0.000	0.000
44	A	46	PHE	0	-0.050	-0.023	15.803	0.010	0.010	0.000	0.000	0.000	0.000
45	A	47	VAL	0	0.013	-0.001	9.325	-0.019	-0.019	0.000	0.000	0.000	0.000
46	A	48	ALA	0	0.022	0.024	9.434	0.041	0.041	0.000	0.000	0.000	0.000
47	A	49	GLU	-1	-0.783	-0.874	5.070	-1.011	-1.011	0.000	0.000	0.000	0.000
48	A	50	SER	0	0.009	0.021	3.005	0.046	0.516	0.100	-0.182	-0.389	0.000
49	A	51	ASN	0	-0.018	-0.033	3.151	-1.336	-0.109	0.099	-0.647	-0.680	-0.006
50	A	52	GLY	0	0.019	0.017	5.051	0.221	0.221	0.000	0.000	0.000	0.000
51	A	53	PHE	0	-0.016	-0.012	4.761	-0.222	-0.166	-0.001	-0.003	-0.053	0.000
52	A	54	MET	0	-0.037	-0.018	6.372	-0.057	-0.057	0.000	0.000	0.000	0.000
53	A	55	THR	0	0.040	0.031	6.066	0.024	0.024	0.000	0.000	0.000	0.000
54	A	56	GLY	0	-0.025	-0.026	5.362	-0.163	-0.163	0.000	0.000	0.000	0.000
55	A	57	THR	0	-0.055	-0.023	6.305	-0.096	-0.096	0.000	0.000	0.000	0.000
56	A	58	GLU	-1	-0.865	-0.899	8.258	-0.171	-0.171	0.000	0.000	0.000	0.000
57	A	59	GLY	0	0.032	0.018	12.014	0.008	0.008	0.000	0.000	0.000	0.000
58	A	60	THR	0	-0.002	0.008	14.911	0.020	0.020	0.000	0.000	0.000	0.000
59	A	61	ILE	0	-0.037	-0.016	16.764	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	62	TYR	0	0.018	0.004	19.815	0.008	0.008	0.000	0.000	0.000	0.000
61	A	63	TYR	0	-0.048	-0.044	21.746	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	64	SER	0	0.038	0.004	26.175	0.008	0.008	0.000	0.000	0.000	0.000
63	A	65	ILE	0	-0.042	-0.010	29.921	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	66	ASN	0	0.049	0.012	32.535	0.003	0.003	0.000	0.000	0.000	0.000
65	A	67	GLY	0	-0.010	0.003	34.674	0.005	0.005	0.000	0.000	0.000	0.000
66	A	68	GLU	-1	-0.909	-0.929	35.846	-0.059	-0.059	0.000	0.000	0.000	0.000
67	A	69	ALA	0	0.004	-0.003	33.099	0.003	0.003	0.000	0.000	0.000	0.000
68	A	70	GLU	-1	-0.839	-0.907	27.902	-0.108	-0.108	0.000	0.000	0.000	0.000
69	A	71	ILE	0	-0.026	-0.024	25.059	0.003	0.003	0.000	0.000	0.000	0.000
70	A	72	SER	0	0.016	0.006	23.556	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	73	LEU	0	-0.040	-0.014	20.135	0.008	0.008	0.000	0.000	0.000	0.000
72	A	74	TYR	0	-0.018	-0.024	16.170	-0.012	-0.012	0.000	0.000	0.000	0.000
73	A	75	PHE	0	-0.010	-0.007	11.513	0.001	0.001	0.000	0.000	0.000	0.000
74	A	76	ASP	-1	-0.758	-0.890	11.765	-0.306	-0.306	0.000	0.000	0.000	0.000
75	A	77	ASN	0	-0.052	-0.020	7.835	0.114	0.114	0.000	0.000	0.000	0.000
76	A	78	PRO	0	0.052	0.031	8.046	-0.172	-0.172	0.000	0.000	0.000	0.000
77	A	79	PHE	0	0.018	0.008	5.737	0.023	0.023	0.000	0.000	0.000	0.000
78	A	80	ALA	0	-0.018	-0.016	7.690	0.262	0.262	0.000	0.000	0.000	0.000
79	A	81	GLY	0	0.016	0.003	10.575	-0.067	-0.067	0.000	0.000	0.000	0.000
80	A	82	SER	0	-0.046	-0.017	12.841	0.023	0.023	0.000	0.000	0.000	0.000
81	A	83	ASN	0	-0.012	-0.021	11.242	-0.016	-0.016	0.000	0.000	0.000	0.000
82	A	84	LYS	1	0.777	0.882	13.752	0.207	0.207	0.000	0.000	0.000	0.000
83	A	85	TYR	0	-0.009	-0.034	13.654	-0.064	-0.064	0.000	0.000	0.000	0.000
84	A	86	ASP	-1	-0.889	-0.934	18.373	-0.089	-0.089	0.000	0.000	0.000	0.000
85	A	87	GLY	0	0.003	-0.003	21.263	-0.020	-0.020	0.000	0.000	0.000	0.000
86	A	88	HIS	0	-0.026	-0.005	23.812	0.009	0.009	0.000	0.000	0.000	0.000
87	A	89	SER	0	0.065	0.018	26.949	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	90	ASN	0	0.007	0.006	30.001	0.006	0.006	0.000	0.000	0.000	0.000
89	A	91	LYS	1	0.893	0.951	32.354	0.067	0.067	0.000	0.000	0.000	0.000
90	A	92	SER	0	-0.010	-0.014	34.469	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	93	GLN	0	-0.048	-0.033	36.561	0.001	0.001	0.000	0.000	0.000	0.000
92	A	94	TYR	0	-0.049	-0.043	31.944	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	95	GLU	-1	-0.838	-0.904	31.217	-0.063	-0.063	0.000	0.000	0.000	0.000
94	A	96	ILE	0	-0.028	-0.011	24.433	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	97	ILE	0	-0.023	0.005	25.919	0.003	0.003	0.000	0.000	0.000	0.000
96	A	98	THR	0	0.040	0.005	20.652	-0.014	-0.014	0.000	0.000	0.000	0.000
97	A	99	GLN	0	-0.026	0.000	21.570	0.019	0.019	0.000	0.000	0.000	0.000
98	A	100	GLY	0	0.056	0.018	17.317	-0.017	-0.017	0.000	0.000	0.000	0.000
99	A	101	GLY	0	-0.054	-0.004	15.292	0.032	0.032	0.000	0.000	0.000	0.000
100	A	102	SER	0	0.024	0.026	14.389	-0.040	-0.040	0.000	0.000	0.000	0.000
101	A	103	GLY	0	0.008	-0.010	11.575	-0.023	-0.023	0.000	0.000	0.000	0.000
102	A	104	ASN	0	0.017	0.000	4.143	0.850	1.019	-0.001	-0.108	-0.061	0.000
103	A	105	GLN	0	-0.016	-0.001	5.660	-0.288	-0.288	0.000	0.000	0.000	0.000
104	A	106	SER	0	-0.032	-0.013	7.828	0.157	0.157	0.000	0.000	0.000	0.000
105	A	107	HIS	0	0.041	0.004	11.068	-0.091	-0.091	0.000	0.000	0.000	0.000
106	A	108	VAL	0	0.003	0.014	14.108	0.048	0.048	0.000	0.000	0.000	0.000
107	A	109	THR	0	-0.019	-0.008	16.813	-0.012	-0.012	0.000	0.000	0.000	0.000
108	A	110	TYR	0	0.013	-0.020	17.429	0.003	0.003	0.000	0.000	0.000	0.000
109	A	111	THR	0	-0.018	-0.007	22.421	0.001	0.001	0.000	0.000	0.000	0.000
110	A	112	ILE	0	-0.028	-0.009	24.329	0.005	0.005	0.000	0.000	0.000	0.000
111	A	113	GLN	0	-0.020	-0.026	28.089	0.002	0.002	0.000	0.000	0.000	0.000
112	A	114	THR	0	0.061	0.033	31.650	0.000	0.000	0.000	0.000	0.000	0.000
113	A	115	THR	0	-0.087	-0.029	35.212	0.002	0.002	0.000	0.000	0.000	0.000
114	A	116	SER	0	-0.003	-0.002	36.287	0.003	0.003	0.000	0.000	0.000	0.000
115	A	117	SER	0	-0.023	-0.012	38.790	0.000	0.000	0.000	0.000	0.000	0.000
116	A	118	ARG	1	0.945	0.959	36.177	0.043	0.043	0.000	0.000	0.000	0.000
117	A	119	TYR	0	-0.018	-0.002	42.147	0.001	0.001	0.000	0.000	0.000	0.000
118	A	120	GLY	0	0.042	0.026	45.426	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ALA)