FMO DATABASE

FMODB ID: 4J62N

Calculation Name: 1X75-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1X75

Chain ID: A

ChEMBL ID:

UniProt ID: P62554

Base Structure: X-ray

Registration Date: 2023-09-23

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	132
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1147199.865467
FMO2-HF: Nuclear repulsion	1096020.863514
FMO2-HF: Total energy	-51179.001953
FMO2-MP2: Total energy	-51332.167801

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:363:THR)

Summations of interaction energy for fragment #1(A:363:THR)

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.
-8.342	-3.775	0.534	-1.856	-3.242	-0.003

Interaction energy analysis for fragmet #1(A:363:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.076 / q_NPA : 0.024

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	365	ARG	1	0.874	0.917	3.267	-4.882	-2.888	0.017	-0.852	-1.158	0.004
4	A	366	THR	0	0.071	0.030	2.977	-2.393	-0.603	0.291	-0.836	-1.244	-0.006
5	A	367	ILE	0	0.069	0.036	2.726	-0.078	0.571	0.227	-0.157	-0.719	-0.001
6	A	368	PHE	0	-0.061	-0.017	5.885	0.403	0.403	0.000	0.000	0.000	0.000
7	A	369	GLU	-1	-0.735	-0.851	7.784	0.368	0.368	0.000	0.000	0.000	0.000
8	A	370	LEU	0	0.043	0.034	8.613	0.057	0.057	0.000	0.000	0.000	0.000
9	A	371	ARG	1	0.877	0.924	9.101	0.652	0.652	0.000	0.000	0.000	0.000
10	A	372	LYS	1	0.815	0.883	11.689	-0.141	-0.141	0.000	0.000	0.000	0.000
11	A	373	ALA	0	-0.013	-0.013	12.949	0.035	0.035	0.000	0.000	0.000	0.000
12	A	374	ARG	1	0.890	0.924	12.354	0.626	0.626	0.000	0.000	0.000	0.000
13	A	375	ASP	-1	-0.835	-0.916	16.084	-0.188	-0.188	0.000	0.000	0.000	0.000
14	A	376	ARG	1	0.778	0.868	17.701	0.040	0.040	0.000	0.000	0.000	0.000
15	A	377	ALA	0	0.039	0.003	18.761	0.017	0.017	0.000	0.000	0.000	0.000
16	A	378	HIS	0	0.044	0.024	20.241	0.014	0.014	0.000	0.000	0.000	0.000
17	A	379	ILE	0	-0.032	-0.019	21.994	0.012	0.012	0.000	0.000	0.000	0.000
18	A	380	LEU	0	-0.008	-0.002	22.625	0.010	0.010	0.000	0.000	0.000	0.000
19	A	381	GLU	-1	-0.796	-0.847	23.233	-0.173	-0.173	0.000	0.000	0.000	0.000
20	A	382	ALA	0	0.002	-0.002	26.147	0.008	0.008	0.000	0.000	0.000	0.000
21	A	383	LEU	0	-0.010	-0.004	27.957	0.008	0.008	0.000	0.000	0.000	0.000
22	A	384	ALA	0	0.028	0.020	28.444	0.006	0.006	0.000	0.000	0.000	0.000
23	A	385	VAL	0	-0.049	-0.029	29.675	0.002	0.002	0.000	0.000	0.000	0.000
24	A	386	ALA	0	0.012	0.005	32.200	0.004	0.004	0.000	0.000	0.000	0.000
25	A	387	LEU	0	-0.029	-0.037	32.507	0.005	0.005	0.000	0.000	0.000	0.000
26	A	388	ALA	0	-0.049	0.003	33.986	0.003	0.003	0.000	0.000	0.000	0.000
27	A	389	ASN	0	-0.088	-0.054	35.479	0.001	0.001	0.000	0.000	0.000	0.000
28	A	390	ILE	0	0.102	0.065	38.016	0.001	0.001	0.000	0.000	0.000	0.000
29	A	391	ASP	-1	-0.908	-0.934	39.929	-0.035	-0.035	0.000	0.000	0.000	0.000
30	A	392	PRO	0	-0.003	-0.016	40.824	0.002	0.002	0.000	0.000	0.000	0.000
31	A	393	ILE	0	0.025	0.033	36.772	0.001	0.001	0.000	0.000	0.000	0.000
32	A	394	ILE	0	-0.033	-0.027	40.564	0.003	0.003	0.000	0.000	0.000	0.000
33	A	395	GLU	-1	-0.848	-0.913	43.120	-0.025	-0.025	0.000	0.000	0.000	0.000
34	A	396	LEU	0	-0.001	0.013	40.034	0.002	0.002	0.000	0.000	0.000	0.000
35	A	397	ILE	0	0.027	-0.009	38.854	0.002	0.002	0.000	0.000	0.000	0.000
36	A	398	ARG	1	0.736	0.878	43.194	0.024	0.024	0.000	0.000	0.000	0.000
37	A	399	HIS	0	-0.071	-0.055	46.203	0.003	0.003	0.000	0.000	0.000	0.000
38	A	400	ALA	0	-0.058	-0.001	43.843	0.000	0.000	0.000	0.000	0.000	0.000
39	A	401	PRO	0	-0.027	-0.005	45.814	0.002	0.002	0.000	0.000	0.000	0.000
40	A	402	THR	0	-0.041	-0.058	44.280	0.003	0.003	0.000	0.000	0.000	0.000
41	A	403	PRO	0	0.052	0.018	39.831	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	404	ALA	0	0.019	0.010	39.115	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	405	GLU	-1	-0.813	-0.882	39.683	-0.031	-0.031	0.000	0.000	0.000	0.000
44	A	406	ALA	0	0.037	0.008	40.259	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	407	LYS	1	0.809	0.892	32.397	0.039	0.039	0.000	0.000	0.000	0.000
46	A	408	THR	0	-0.022	-0.010	36.369	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	409	ALA	0	-0.002	-0.008	37.932	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	410	LEU	0	-0.016	-0.015	35.288	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	411	VAL	0	-0.038	-0.009	32.361	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	412	ALA	0	-0.068	-0.023	34.513	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	413	DSG	0	-0.024	-0.008	37.280	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	414	PRO	0	-0.003	0.014	34.514	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	415	TRP	0	-0.006	-0.003	34.018	0.009	0.009	0.000	0.000	0.000	0.000
54	A	416	GLN	0	0.045	0.034	34.365	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	417	LEU	0	0.044	0.023	30.124	0.002	0.002	0.000	0.000	0.000	0.000
56	A	418	GLY	0	-0.015	-0.029	33.302	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	419	ASN	0	-0.005	-0.002	34.852	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	420	VAL	0	0.033	0.004	29.573	0.000	0.000	0.000	0.000	0.000	0.000
59	A	421	ALA	0	0.014	0.015	29.098	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	422	ALA	0	-0.023	-0.007	28.717	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	423	MET	0	0.045	0.022	25.969	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	424	LEU	0	-0.026	0.005	24.401	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	425	GLH	0	-0.181	-0.088	23.411	-0.015	-0.015	0.000	0.000	0.000	0.000
64	A	426	ARG	1	1.041	0.993	21.980	0.155	0.155	0.000	0.000	0.000	0.000
65	A	427	ALA	0	-0.057	-0.038	23.675	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	428	GLY	0	0.046	0.028	22.212	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	429	ASH	0	-0.076	-0.042	18.511	0.004	0.004	0.000	0.000	0.000	0.000
68	A	430	ASP	-1	-0.865	-0.907	18.959	-0.270	-0.270	0.000	0.000	0.000	0.000
69	A	431	ALA	0	-0.026	-0.017	14.368	-0.037	-0.037	0.000	0.000	0.000	0.000
70	A	432	ALA	0	0.029	0.019	15.369	-0.042	-0.042	0.000	0.000	0.000	0.000
71	A	433	ARG	1	0.883	0.954	17.723	0.293	0.293	0.000	0.000	0.000	0.000
72	A	434	PRO	0	0.009	0.003	16.159	-0.055	-0.055	0.000	0.000	0.000	0.000
73	A	435	GLU	-1	-0.827	-0.879	11.756	-0.601	-0.601	0.000	0.000	0.000	0.000
74	A	436	TRP	0	-0.078	-0.049	15.654	0.007	0.007	0.000	0.000	0.000	0.000
75	A	437	LEU	0	-0.061	-0.018	18.570	0.033	0.033	0.000	0.000	0.000	0.000
76	A	438	GLU	-1	-0.839	-0.920	21.141	-0.199	-0.199	0.000	0.000	0.000	0.000
77	A	439	PRO	0	-0.017	-0.020	23.672	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	440	GLU	-1	-0.845	-0.896	25.129	-0.137	-0.137	0.000	0.000	0.000	0.000
79	A	441	PHE	0	-0.019	-0.014	25.458	0.014	0.014	0.000	0.000	0.000	0.000
80	A	442	GLY	0	0.015	0.014	25.344	-0.020	-0.020	0.000	0.000	0.000	0.000
81	A	443	VAL	0	-0.027	-0.025	25.933	0.013	0.013	0.000	0.000	0.000	0.000
82	A	444	ARG	1	0.814	0.894	27.294	0.132	0.132	0.000	0.000	0.000	0.000
83	A	445	ASP	-1	-0.876	-0.939	29.806	-0.135	-0.135	0.000	0.000	0.000	0.000
84	A	446	GLY	0	-0.062	-0.030	31.567	0.009	0.009	0.000	0.000	0.000	0.000
85	A	447	LEU	0	-0.013	-0.004	32.649	0.009	0.009	0.000	0.000	0.000	0.000
86	A	448	TYR	0	-0.057	-0.065	25.049	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	449	TYR	0	0.017	0.012	29.686	0.013	0.013	0.000	0.000	0.000	0.000
88	A	450	LEU	0	-0.001	0.001	28.830	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	451	THR	0	0.013	-0.003	25.186	0.004	0.004	0.000	0.000	0.000	0.000
90	A	452	GLU	-1	-0.791	-0.911	28.627	-0.049	-0.049	0.000	0.000	0.000	0.000
91	A	453	GLN	0	-0.013	-0.011	25.310	0.011	0.011	0.000	0.000	0.000	0.000
92	A	454	GLN	0	0.017	0.005	25.484	0.009	0.009	0.000	0.000	0.000	0.000
93	A	455	ALA	0	0.046	0.031	28.740	0.007	0.007	0.000	0.000	0.000	0.000
94	A	456	GLN	0	-0.070	-0.048	30.755	0.003	0.003	0.000	0.000	0.000	0.000
95	A	457	ALA	0	0.016	0.007	28.797	0.006	0.006	0.000	0.000	0.000	0.000
96	A	458	ILE	0	-0.008	-0.006	30.908	0.006	0.006	0.000	0.000	0.000	0.000
97	A	459	LEU	0	-0.037	-0.015	33.584	0.005	0.005	0.000	0.000	0.000	0.000
98	A	460	ASP	-1	-0.904	-0.925	32.832	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	461	LEU	0	-0.047	-0.017	32.283	0.008	0.008	0.000	0.000	0.000	0.000
100	A	462	ARG	1	0.930	0.967	34.959	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	463	LEU	0	0.107	0.046	37.433	0.000	0.000	0.000	0.000	0.000	0.000
102	A	464	GLN	0	0.059	0.032	36.328	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	465	LYS	1	0.780	0.865	31.891	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	466	LEU	0	0.023	0.017	35.640	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	467	THR	0	-0.083	-0.037	38.297	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	468	GLY	0	0.049	0.014	37.393	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	469	LEU	0	0.044	0.015	34.711	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	470	GLU	-1	-0.808	-0.881	33.760	0.009	0.009	0.000	0.000	0.000	0.000
109	A	471	HIS	0	0.006	0.012	32.615	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	472	GLU	-1	-0.898	-0.957	31.835	-0.029	-0.029	0.000	0.000	0.000	0.000
111	A	473	LYS	1	0.859	0.921	28.612	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	474	LEU	0	-0.043	-0.011	27.560	0.000	0.000	0.000	0.000	0.000	0.000
113	A	475	LEU	0	-0.016	-0.013	26.535	-0.010	-0.010	0.000	0.000	0.000	0.000
114	A	476	ASP	-1	-0.882	-0.939	26.234	-0.041	-0.041	0.000	0.000	0.000	0.000
115	A	477	GLU	-1	-0.784	-0.858	21.959	-0.022	-0.022	0.000	0.000	0.000	0.000
116	A	478	TYR	0	-0.052	-0.067	21.750	-0.012	-0.012	0.000	0.000	0.000	0.000
117	A	479	LYS	1	0.868	0.921	21.388	0.114	0.114	0.000	0.000	0.000	0.000
118	A	480	GLU	-1	-0.908	-0.947	19.909	-0.030	-0.030	0.000	0.000	0.000	0.000
119	A	481	LEU	0	-0.048	-0.037	17.327	-0.024	-0.024	0.000	0.000	0.000	0.000
120	A	482	LEU	0	-0.024	-0.014	16.588	-0.050	-0.050	0.000	0.000	0.000	0.000
121	A	483	ASP	-1	-0.836	-0.901	17.411	-0.178	-0.178	0.000	0.000	0.000	0.000
122	A	484	GLN	0	-0.068	-0.037	13.407	-0.018	-0.018	0.000	0.000	0.000	0.000
123	A	485	ILE	0	-0.026	-0.021	12.486	-0.086	-0.086	0.000	0.000	0.000	0.000
124	A	486	ALA	0	0.013	0.012	12.661	-0.101	-0.101	0.000	0.000	0.000	0.000
125	A	487	GLU	-1	-0.839	-0.917	11.198	-0.351	-0.351	0.000	0.000	0.000	0.000
126	A	488	LEU	0	-0.035	-0.025	7.561	-0.078	-0.078	0.000	0.000	0.000	0.000
127	A	489	LEU	0	0.000	0.003	7.692	-0.318	-0.318	0.000	0.000	0.000	0.000
128	A	490	ARG	1	0.852	0.938	9.027	0.163	0.163	0.000	0.000	0.000	0.000
129	A	491	ILE	0	-0.035	-0.026	5.232	-0.055	-0.055	0.000	0.000	0.000	0.000
130	A	492	LEU	0	-0.069	-0.020	4.305	-0.444	-0.310	-0.001	-0.011	-0.121	0.000
131	A	493	GLY	0	-0.054	-0.024	5.948	-0.252	-0.252	0.000	0.000	0.000	0.000
132	A	494	SER	0	-0.049	-0.023	7.187	0.042	0.042	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:363:THR)