FMO DATABASE

FMODB ID: JL699

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

Total energy (hartree)

FMO2-HF: Electronic energy	-934242.828061
FMO2-HF: Nuclear repulsion	888731.51381
FMO2-HF: Total energy	-45511.314251
FMO2-MP2: Total energy	-45645.843209

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.
-2.279	1.922	0.355	-1.962	-2.592	-0.006

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 : -0.004 / q_NPA : -0.008

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	-0.798	-0.869	3.674	-2.902	-1.422	0.009	-0.621	-0.868	0.002
4	A	6	VAL	0	0.000	0.008	6.153	0.200	0.200	0.000	0.000	0.000	0.000
5	A	7	HIS	0	-0.022	-0.013	8.627	0.129	0.129	0.000	0.000	0.000	0.000
6	A	8	ILE	0	0.019	-0.001	12.490	0.038	0.038	0.000	0.000	0.000	0.000
7	A	9	ASP	-1	-0.798	-0.853	15.703	-0.123	-0.123	0.000	0.000	0.000	0.000
8	A	10	VAL	0	-0.012	-0.009	19.277	0.017	0.017	0.000	0.000	0.000	0.000
9	A	11	ASN	0	-0.013	-0.024	22.102	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	12	ASN	0	-0.020	-0.002	25.409	0.011	0.011	0.000	0.000	0.000	0.000
11	A	13	LYS	1	0.864	0.911	28.534	0.021	0.021	0.000	0.000	0.000	0.000
12	A	14	THR	0	0.001	-0.018	30.666	0.002	0.002	0.000	0.000	0.000	0.000
13	A	15	GLY	0	0.012	0.019	33.381	0.002	0.002	0.000	0.000	0.000	0.000
14	A	16	HIS	0	-0.034	-0.013	34.046	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	17	THR	0	-0.037	-0.024	30.377	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	18	LEU	0	0.010	0.023	26.183	0.004	0.004	0.000	0.000	0.000	0.000
17	A	19	GLN	0	-0.027	-0.030	27.661	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	20	LEU	0	-0.016	-0.016	21.205	0.003	0.003	0.000	0.000	0.000	0.000
19	A	21	GLU	-1	-0.787	-0.864	24.818	0.049	0.049	0.000	0.000	0.000	0.000
20	A	22	ASP	-1	-0.901	-0.961	23.564	0.049	0.049	0.000	0.000	0.000	0.000
21	A	23	LYS	1	0.744	0.867	22.774	-0.059	-0.059	0.000	0.000	0.000	0.000
22	A	24	THR	0	-0.041	-0.014	18.426	0.014	0.014	0.000	0.000	0.000	0.000
23	A	25	LYS	1	0.802	0.890	17.291	-0.241	-0.241	0.000	0.000	0.000	0.000
24	A	26	LEU	0	-0.040	-0.010	10.850	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	27	ASP	-1	-0.843	-0.919	13.740	0.265	0.265	0.000	0.000	0.000	0.000
26	A	28	GLY	0	-0.010	-0.003	10.430	0.048	0.048	0.000	0.000	0.000	0.000
27	A	29	GLY	0	0.016	0.010	7.367	0.043	0.043	0.000	0.000	0.000	0.000
28	A	30	ARG	1	0.823	0.892	7.050	0.046	0.046	0.000	0.000	0.000	0.000
29	A	31	TRP	0	0.074	0.005	8.968	-0.058	-0.058	0.000	0.000	0.000	0.000
30	A	32	ARG	1	0.757	0.860	5.713	0.914	0.914	0.000	0.000	0.000	0.000
31	A	33	THR	0	-0.051	-0.041	11.049	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	34	SER	0	0.048	0.033	14.417	0.003	0.003	0.000	0.000	0.000	0.000
33	A	35	PRO	0	0.010	0.010	15.803	-0.015	-0.015	0.000	0.000	0.000	0.000
34	A	36	THR	0	-0.008	0.004	18.811	0.001	0.001	0.000	0.000	0.000	0.000
35	A	37	ASN	0	0.060	0.045	22.428	0.005	0.005	0.000	0.000	0.000	0.000
36	A	38	VAL	0	-0.010	0.008	24.474	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	39	ALA	0	0.017	0.015	26.679	0.006	0.006	0.000	0.000	0.000	0.000
38	A	40	ASN	0	0.041	0.005	29.568	0.000	0.000	0.000	0.000	0.000	0.000
39	A	41	ASP	-1	-0.879	-0.914	31.739	-0.024	-0.024	0.000	0.000	0.000	0.000
40	A	42	GLN	0	-0.011	0.005	26.804	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	43	ILE	0	0.018	-0.001	22.893	0.004	0.004	0.000	0.000	0.000	0.000
42	A	44	LYS	1	0.790	0.897	21.653	0.040	0.040	0.000	0.000	0.000	0.000
43	A	45	THR	0	0.015	-0.007	15.886	0.010	0.010	0.000	0.000	0.000	0.000
44	A	46	PHE	0	-0.029	-0.006	15.713	0.000	0.000	0.000	0.000	0.000	0.000
45	A	47	VAL	0	0.022	0.001	9.457	-0.019	-0.019	0.000	0.000	0.000	0.000
46	A	48	ALA	0	0.005	0.017	9.196	0.034	0.034	0.000	0.000	0.000	0.000
47	A	49	GLU	-1	-0.782	-0.862	4.422	-0.848	-0.790	-0.001	-0.006	-0.050	0.000
48	A	50	SER	0	-0.011	-0.002	3.026	-0.449	0.270	0.139	-0.317	-0.541	0.001
49	A	51	ASN	0	-0.039	-0.044	2.954	-2.398	-0.802	0.212	-0.882	-0.926	-0.009
50	A	52	GLY	0	0.027	0.017	4.672	-0.740	-0.730	-0.001	-0.003	-0.006	0.000
51	A	53	PHE	0	0.000	-0.002	4.772	0.862	0.946	-0.001	-0.002	-0.080	0.000
52	A	54	MET	0	-0.037	-0.023	6.654	-0.109	-0.109	0.000	0.000	0.000	0.000
53	A	55	THR	0	0.027	0.032	6.051	-0.516	-0.516	0.000	0.000	0.000	0.000
54	A	56	GLY	0	-0.015	-0.003	5.573	1.633	1.664	-0.001	0.000	-0.030	0.000
55	A	57	THR	0	-0.066	-0.033	5.765	0.329	0.329	0.000	0.000	0.000	0.000
56	A	58	GLU	-1	-0.806	-0.878	8.116	0.261	0.261	0.000	0.000	0.000	0.000
57	A	59	GLY	0	0.044	0.021	11.953	0.003	0.003	0.000	0.000	0.000	0.000
58	A	60	THR	0	-0.060	-0.028	14.832	-0.022	-0.022	0.000	0.000	0.000	0.000
59	A	61	ILE	0	-0.009	0.005	16.838	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	62	TYR	0	0.012	0.004	19.650	0.005	0.005	0.000	0.000	0.000	0.000
61	A	63	TYR	0	-0.019	-0.036	21.723	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	64	SER	0	0.048	0.005	26.139	0.001	0.001	0.000	0.000	0.000	0.000
63	A	65	ILE	0	-0.033	-0.009	29.907	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	66	ASN	0	0.013	-0.011	32.529	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	67	GLY	0	-0.002	0.006	34.376	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	68	GLU	-1	-0.874	-0.890	36.088	0.016	0.016	0.000	0.000	0.000	0.000
67	A	69	ALA	0	-0.014	-0.015	33.301	0.002	0.002	0.000	0.000	0.000	0.000
68	A	70	GLU	-1	-0.846	-0.912	27.650	0.063	0.063	0.000	0.000	0.000	0.000
69	A	71	ILE	0	-0.019	-0.010	25.191	0.001	0.001	0.000	0.000	0.000	0.000
70	A	72	SER	0	0.013	0.004	23.650	0.005	0.005	0.000	0.000	0.000	0.000
71	A	73	LEU	0	-0.034	-0.018	20.182	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	74	TYR	0	-0.018	-0.019	16.477	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	75	PHE	0	-0.009	-0.006	11.595	-0.036	-0.036	0.000	0.000	0.000	0.000
74	A	76	ASP	-1	-0.759	-0.898	11.648	0.675	0.675	0.000	0.000	0.000	0.000
75	A	77	ASN	0	-0.054	-0.019	8.432	0.031	0.031	0.000	0.000	0.000	0.000
76	A	78	PRO	0	0.074	0.052	8.274	0.436	0.436	0.000	0.000	0.000	0.000
77	A	79	PHE	0	0.021	0.007	5.608	-0.021	-0.021	0.000	0.000	0.000	0.000
78	A	80	ALA	0	-0.015	-0.019	7.794	-0.245	-0.245	0.000	0.000	0.000	0.000
79	A	81	GLY	0	0.015	0.012	10.906	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	82	SER	0	-0.037	-0.020	13.224	-0.023	-0.023	0.000	0.000	0.000	0.000
81	A	83	ASN	0	-0.022	-0.015	11.094	0.122	0.122	0.000	0.000	0.000	0.000
82	A	84	LYS	1	0.791	0.906	14.138	-0.409	-0.409	0.000	0.000	0.000	0.000
83	A	85	TYR	0	-0.002	-0.028	13.599	0.009	0.009	0.000	0.000	0.000	0.000
84	A	86	ASP	-1	-0.888	-0.936	18.286	0.078	0.078	0.000	0.000	0.000	0.000
85	A	87	GLY	0	-0.013	-0.025	21.151	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	88	HIS	0	-0.014	0.008	23.831	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	89	SER	0	0.074	0.016	26.852	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	90	ASN	0	-0.010	0.002	29.894	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	91	LYS	1	0.863	0.929	32.281	-0.027	-0.027	0.000	0.000	0.000	0.000
90	A	92	SER	0	0.010	0.003	34.326	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	93	GLN	0	-0.049	-0.039	36.293	0.000	0.000	0.000	0.000	0.000	0.000
92	A	94	TYR	0	-0.048	-0.041	32.019	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	95	GLU	-1	-0.828	-0.893	31.174	0.016	0.016	0.000	0.000	0.000	0.000
94	A	96	ILE	0	-0.024	-0.013	24.537	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	97	ILE	0	-0.020	0.011	26.036	0.004	0.004	0.000	0.000	0.000	0.000
96	A	98	THR	0	0.035	0.012	20.747	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	99	GLN	0	-0.017	0.001	21.774	0.011	0.011	0.000	0.000	0.000	0.000
98	A	100	GLY	0	0.046	0.013	17.568	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	101	GLY	0	-0.026	0.015	15.850	0.017	0.017	0.000	0.000	0.000	0.000
100	A	102	SER	0	0.018	0.009	14.142	0.015	0.015	0.000	0.000	0.000	0.000
101	A	103	GLY	0	0.037	0.011	11.445	-0.047	-0.047	0.000	0.000	0.000	0.000
102	A	104	ASN	0	0.033	0.007	3.840	0.702	0.925	-0.001	-0.131	-0.091	0.000
103	A	105	GLN	0	-0.047	-0.038	5.629	-0.131	-0.131	0.000	0.000	0.000	0.000
104	A	106	SER	0	-0.017	0.010	8.072	0.113	0.113	0.000	0.000	0.000	0.000
105	A	107	HIS	0	0.021	-0.016	11.248	-0.075	-0.075	0.000	0.000	0.000	0.000
106	A	108	VAL	0	-0.028	-0.009	14.222	0.032	0.032	0.000	0.000	0.000	0.000
107	A	109	THR	0	-0.052	-0.034	16.859	-0.013	-0.013	0.000	0.000	0.000	0.000
108	A	110	TYR	0	-0.010	-0.020	17.405	0.005	0.005	0.000	0.000	0.000	0.000
109	A	111	THR	0	-0.007	-0.005	22.382	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	112	ILE	0	0.001	0.009	24.183	0.007	0.007	0.000	0.000	0.000	0.000
111	A	113	GLN	0	-0.039	-0.040	27.958	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	114	THR	0	0.052	0.021	31.692	0.005	0.005	0.000	0.000	0.000	0.000
113	A	115	THR	0	-0.074	-0.033	35.124	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	116	SER	0	-0.003	-0.002	36.154	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	117	SER	0	-0.034	-0.024	38.573	0.002	0.002	0.000	0.000	0.000	0.000
116	A	118	ARG	1	0.939	0.967	36.048	-0.016	-0.016	0.000	0.000	0.000	0.000
117	A	119	TYR	0	0.025	0.016	41.858	0.001	0.001	0.000	0.000	0.000	0.000
118	A	120	GLY	0	-0.001	0.009	44.996	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)