FMO DATABASE

FMODB ID: 5JGQZ

Calculation Name: 4XA1-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4XA1

Chain ID: B

ChEMBL ID:

UniProt ID: Q15691

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	155
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-951611.778589
FMO2-HF: Nuclear repulsion	888349.817124
FMO2-HF: Total energy	-63261.961465
FMO2-MP2: Total energy	-63447.471142

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(B:2:PRO)

Summations of interaction energy for fragment #1(B:2:PRO)

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.
-3.836	-1.101	8.709	-4.826	-6.618	-0.022

Interaction energy analysis for fragmet #1(B:2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.038 / q_NPA : -0.046

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	B	4	LYS	1	0.822	0.903	3.806	1.100	2.283	-0.012	-0.358	-0.813	0.002
4	B	5	PRO	0	-0.011	-0.026	5.656	0.448	0.448	0.000	0.000	0.000	0.000
5	B	6	GLU	-1	-0.885	-0.935	8.645	-0.682	-0.682	0.000	0.000	0.000	0.000
6	B	7	GLU	-1	-0.764	-0.886	5.684	-1.834	-1.834	0.000	0.000	0.000	0.000
7	B	8	HIS	0	-0.040	-0.021	7.879	0.199	0.199	0.000	0.000	0.000	0.000
8	B	9	GLU	-1	-0.885	-0.951	9.484	-0.152	-0.152	0.000	0.000	0.000	0.000
9	B	10	ASP	-1	-0.900	-0.953	12.567	-0.181	-0.181	0.000	0.000	0.000	0.000
10	B	11	ILE	0	-0.080	-0.036	9.273	0.088	0.088	0.000	0.000	0.000	0.000
11	B	12	LEU	0	-0.053	-0.028	13.024	0.060	0.060	0.000	0.000	0.000	0.000
12	B	13	ASN	0	-0.009	0.002	15.321	0.034	0.034	0.000	0.000	0.000	0.000
13	B	14	LYS	1	0.814	0.908	15.642	-0.059	-0.059	0.000	0.000	0.000	0.000
14	B	15	LEU	0	-0.075	-0.047	14.835	0.024	0.024	0.000	0.000	0.000	0.000
15	B	16	LEU	0	-0.043	-0.001	18.719	0.009	0.009	0.000	0.000	0.000	0.000
16	B	17	ASP	-1	-0.828	-0.917	21.241	-0.008	-0.008	0.000	0.000	0.000	0.000
17	B	18	PRO	0	-0.010	-0.012	23.457	0.012	0.012	0.000	0.000	0.000	0.000
18	B	19	GLU	-1	-0.997	-0.984	25.728	0.006	0.006	0.000	0.000	0.000	0.000
19	B	20	LEU	0	-0.012	0.015	19.298	0.009	0.009	0.000	0.000	0.000	0.000
20	B	21	ALA	0	0.033	0.010	23.338	0.007	0.007	0.000	0.000	0.000	0.000
21	B	22	GLN	0	0.037	0.005	22.198	-0.006	-0.006	0.000	0.000	0.000	0.000
22	B	23	SER	0	-0.026	-0.014	21.795	0.008	0.008	0.000	0.000	0.000	0.000
23	B	24	GLU	-1	-0.798	-0.906	18.709	0.095	0.095	0.000	0.000	0.000	0.000
24	B	25	ARG	1	0.870	0.947	17.603	-0.028	-0.028	0.000	0.000	0.000	0.000
25	B	26	THR	0	-0.062	-0.058	17.525	0.005	0.005	0.000	0.000	0.000	0.000
26	B	27	GLU	-1	-0.891	-0.941	14.672	0.237	0.237	0.000	0.000	0.000	0.000
27	B	28	ALA	0	0.063	0.030	13.387	0.070	0.070	0.000	0.000	0.000	0.000
28	B	29	LEU	0	0.022	0.005	12.584	-0.001	-0.001	0.000	0.000	0.000	0.000
29	B	30	GLN	0	-0.007	0.003	13.013	0.020	0.020	0.000	0.000	0.000	0.000
30	B	31	GLN	0	-0.028	0.014	9.142	0.048	0.048	0.000	0.000	0.000	0.000
31	B	32	LEU	0	0.054	0.024	7.868	0.177	0.177	0.000	0.000	0.000	0.000
32	B	33	ARG	1	0.875	0.932	9.524	-0.285	-0.285	0.000	0.000	0.000	0.000
33	B	34	VAL	0	-0.001	-0.013	7.423	-0.018	-0.018	0.000	0.000	0.000	0.000
34	B	35	ASN	0	0.044	0.026	3.394	-0.417	0.189	0.039	-0.271	-0.374	-0.002
35	B	36	TYR	0	-0.008	-0.033	5.674	-0.136	-0.136	0.000	0.000	0.000	0.000
36	B	37	GLY	0	0.004	0.003	8.165	-0.076	-0.076	0.000	0.000	0.000	0.000
37	B	38	SER	0	-0.048	-0.020	6.914	-0.054	-0.054	0.000	0.000	0.000	0.000
38	B	39	PHE	0	0.059	0.022	2.206	-2.645	-1.699	8.682	-4.197	-5.431	-0.022
39	B	40	VAL	0	-0.025	0.027	5.618	-0.142	-0.142	0.000	0.000	0.000	0.000
40	B	41	SER	0	-0.056	-0.052	7.047	-0.077	-0.077	0.000	0.000	0.000	0.000
41	B	42	GLU	-1	-0.887	-0.921	7.423	0.052	0.052	0.000	0.000	0.000	0.000
42	B	43	TYR	0	-0.070	-0.050	6.916	-0.079	-0.079	0.000	0.000	0.000	0.000
43	B	44	ASN	0	-0.045	-0.020	10.117	0.001	0.001	0.000	0.000	0.000	0.000
44	B	45	ASP	-1	-0.858	-0.919	12.949	-0.001	-0.001	0.000	0.000	0.000	0.000
45	B	46	LEU	0	0.003	0.012	10.307	-0.005	-0.005	0.000	0.000	0.000	0.000
46	B	47	THR	0	0.035	0.022	14.026	-0.027	-0.027	0.000	0.000	0.000	0.000
47	B	48	LYS	1	0.996	0.970	15.810	0.170	0.170	0.000	0.000	0.000	0.000
48	B	49	SER	0	-0.035	-0.019	16.852	0.007	0.007	0.000	0.000	0.000	0.000
49	B	1173	LYS	1	0.816	0.924	14.947	-0.007	-0.007	0.000	0.000	0.000	0.000
50	B	1174	MET	0	0.112	0.040	10.392	0.006	0.006	0.000	0.000	0.000	0.000
51	B	1175	ARG	1	0.876	0.948	15.508	0.090	0.090	0.000	0.000	0.000	0.000
52	B	1176	ARG	1	0.977	1.000	18.184	0.021	0.021	0.000	0.000	0.000	0.000
53	B	1177	ASP	-1	-0.853	-0.926	15.713	0.020	0.020	0.000	0.000	0.000	0.000
54	B	1178	LEU	0	-0.014	-0.001	15.090	0.010	0.010	0.000	0.000	0.000	0.000
55	B	1179	GLU	-1	-0.944	-0.988	17.064	-0.024	-0.024	0.000	0.000	0.000	0.000
56	B	1180	GLU	-1	-0.857	-0.927	20.191	0.046	0.046	0.000	0.000	0.000	0.000
57	B	1181	ALA	0	-0.010	0.004	17.364	0.009	0.009	0.000	0.000	0.000	0.000
58	B	1182	THR	0	-0.036	-0.026	19.473	0.004	0.004	0.000	0.000	0.000	0.000
59	B	1183	LEU	0	0.020	0.025	21.740	0.002	0.002	0.000	0.000	0.000	0.000
60	B	1184	GLN	0	-0.039	-0.024	22.028	0.004	0.004	0.000	0.000	0.000	0.000
61	B	1185	HIS	0	0.015	0.008	17.959	0.008	0.008	0.000	0.000	0.000	0.000
62	B	1186	GLU	-1	-0.952	-0.972	23.545	0.009	0.009	0.000	0.000	0.000	0.000
63	B	1187	ALA	0	-0.005	-0.002	26.814	0.000	0.000	0.000	0.000	0.000	0.000
64	B	1188	THR	0	-0.030	-0.027	24.889	0.003	0.003	0.000	0.000	0.000	0.000
65	B	1189	ALA	0	-0.028	-0.026	26.868	0.000	0.000	0.000	0.000	0.000	0.000
66	B	1190	ALA	0	-0.049	-0.020	28.457	-0.002	-0.002	0.000	0.000	0.000	0.000
67	B	1191	ALA	0	0.021	0.015	30.759	-0.002	-0.002	0.000	0.000	0.000	0.000
68	B	1192	LEU	0	-0.028	-0.007	28.692	0.000	0.000	0.000	0.000	0.000	0.000
69	B	1193	ARG	1	0.953	0.967	30.433	-0.026	-0.026	0.000	0.000	0.000	0.000
70	B	1194	LYS	1	0.818	0.893	34.161	-0.029	-0.029	0.000	0.000	0.000	0.000
71	B	1195	LYS	1	0.990	0.987	33.565	-0.051	-0.051	0.000	0.000	0.000	0.000
72	B	1196	HIS	0	0.045	0.014	32.219	-0.002	-0.002	0.000	0.000	0.000	0.000
73	B	1197	ALA	0	-0.025	-0.009	37.086	-0.002	-0.002	0.000	0.000	0.000	0.000
74	B	1198	ASP	-1	-0.810	-0.879	39.802	0.027	0.027	0.000	0.000	0.000	0.000
75	B	1199	SER	0	0.005	0.002	39.597	0.000	0.000	0.000	0.000	0.000	0.000
76	B	1200	VAL	0	-0.030	-0.021	40.164	-0.001	-0.001	0.000	0.000	0.000	0.000
77	B	1201	ALA	0	-0.012	0.004	42.834	-0.001	-0.001	0.000	0.000	0.000	0.000
78	B	1202	GLU	-1	-0.895	-0.942	44.607	0.030	0.030	0.000	0.000	0.000	0.000
79	B	1203	LEU	0	-0.035	-0.013	43.051	-0.001	-0.001	0.000	0.000	0.000	0.000
80	B	1204	GLY	0	0.001	-0.002	46.990	-0.001	-0.001	0.000	0.000	0.000	0.000
81	B	1205	GLU	-1	-0.896	-0.965	48.873	0.020	0.020	0.000	0.000	0.000	0.000
82	B	1206	GLN	0	-0.006	-0.010	48.056	0.000	0.000	0.000	0.000	0.000	0.000
83	B	1207	ILE	0	-0.044	-0.021	49.018	-0.001	-0.001	0.000	0.000	0.000	0.000
84	B	1208	ASP	-1	-0.843	-0.921	52.931	0.014	0.014	0.000	0.000	0.000	0.000
85	B	1209	ASN	0	0.002	0.014	54.460	-0.002	-0.002	0.000	0.000	0.000	0.000
86	B	1210	LEU	0	0.015	0.011	53.980	-0.001	-0.001	0.000	0.000	0.000	0.000
87	B	1211	GLN	0	-0.026	-0.007	54.662	-0.001	-0.001	0.000	0.000	0.000	0.000
88	B	1212	ARG	1	0.850	0.919	56.520	-0.016	-0.016	0.000	0.000	0.000	0.000
89	B	1213	VAL	0	-0.048	-0.023	60.480	-0.001	-0.001	0.000	0.000	0.000	0.000
90	B	1214	LYS	1	0.883	0.932	60.369	-0.014	-0.014	0.000	0.000	0.000	0.000
91	B	1215	GLN	0	-0.037	-0.037	62.634	0.000	0.000	0.000	0.000	0.000	0.000
92	B	1216	LYS	1	0.885	0.943	64.843	-0.014	-0.014	0.000	0.000	0.000	0.000
93	B	1217	LEU	0	0.029	0.013	64.101	0.000	0.000	0.000	0.000	0.000	0.000
94	B	1218	GLU	-1	-0.848	-0.920	65.624	0.012	0.012	0.000	0.000	0.000	0.000
95	B	1219	LYS	1	0.908	0.952	68.468	-0.011	-0.011	0.000	0.000	0.000	0.000
96	B	1220	GLU	-1	-0.752	-0.839	70.552	0.012	0.012	0.000	0.000	0.000	0.000
97	B	1221	LYS	1	0.882	0.950	68.363	-0.012	-0.012	0.000	0.000	0.000	0.000
98	B	1222	SER	0	-0.053	-0.050	71.753	0.000	0.000	0.000	0.000	0.000	0.000
99	B	1223	GLU	-1	-0.963	-0.973	74.326	0.009	0.009	0.000	0.000	0.000	0.000
100	B	1224	PHE	0	-0.028	-0.031	74.169	0.000	0.000	0.000	0.000	0.000	0.000
101	B	1225	LYS	1	0.901	0.971	74.965	-0.010	-0.010	0.000	0.000	0.000	0.000
102	B	1226	LEU	0	0.030	-0.009	77.605	0.000	0.000	0.000	0.000	0.000	0.000
103	B	1227	GLU	-1	-0.844	-0.901	80.650	0.008	0.008	0.000	0.000	0.000	0.000
104	B	1228	LEU	0	-0.046	-0.026	79.647	0.000	0.000	0.000	0.000	0.000	0.000
105	B	1229	ASP	-1	-0.931	-0.978	82.982	0.009	0.009	0.000	0.000	0.000	0.000
106	B	1230	ASP	-1	-0.994	-0.955	84.789	0.007	0.007	0.000	0.000	0.000	0.000
107	B	1231	VAL	0	0.040	-0.006	86.308	0.000	0.000	0.000	0.000	0.000	0.000
108	B	1232	THR	0	-0.031	-0.026	85.756	0.000	0.000	0.000	0.000	0.000	0.000
109	B	1233	SER	0	-0.055	-0.038	88.224	0.000	0.000	0.000	0.000	0.000	0.000
110	B	1234	ASN	0	0.006	0.012	90.151	0.000	0.000	0.000	0.000	0.000	0.000
111	B	1235	MET	0	0.050	0.025	91.067	0.000	0.000	0.000	0.000	0.000	0.000
112	B	1236	GLU	-1	-0.904	-0.942	91.279	0.007	0.007	0.000	0.000	0.000	0.000
113	B	1237	GLN	0	-0.048	-0.032	94.044	0.000	0.000	0.000	0.000	0.000	0.000
114	B	1238	ILE	0	0.024	0.004	95.026	0.000	0.000	0.000	0.000	0.000	0.000
115	B	211	GLU	-1	-0.882	-0.900	94.620	0.008	0.008	0.000	0.000	0.000	0.000
116	B	212	LYS	1	0.834	0.905	95.193	-0.007	-0.007	0.000	0.000	0.000	0.000
117	B	213	GLU	-1	-0.873	-0.891	100.253	0.006	0.006	0.000	0.000	0.000	0.000
118	B	214	ARG	1	0.814	0.865	97.356	-0.007	-0.007	0.000	0.000	0.000	0.000
119	B	215	ASP	-1	-0.857	-0.921	100.430	0.007	0.007	0.000	0.000	0.000	0.000
120	B	216	PHE	0	-0.031	-0.019	103.614	0.000	0.000	0.000	0.000	0.000	0.000
121	B	217	TYR	0	-0.103	-0.093	105.118	0.000	0.000	0.000	0.000	0.000	0.000
122	B	218	PHE	0	0.059	0.034	105.858	0.000	0.000	0.000	0.000	0.000	0.000
123	B	219	GLY	0	0.011	0.005	107.669	0.000	0.000	0.000	0.000	0.000	0.000
124	B	220	LYS	1	0.855	0.928	109.391	-0.005	-0.005	0.000	0.000	0.000	0.000
125	B	221	LEU	0	0.009	0.006	109.628	0.000	0.000	0.000	0.000	0.000	0.000
126	B	222	ARG	1	0.976	0.984	108.422	-0.006	-0.006	0.000	0.000	0.000	0.000
127	B	223	ASN	0	-0.025	-0.008	112.844	0.000	0.000	0.000	0.000	0.000	0.000
128	B	224	ILE	0	-0.004	0.001	115.345	0.000	0.000	0.000	0.000	0.000	0.000
129	B	225	GLU	-1	-0.824	-0.883	115.560	0.006	0.006	0.000	0.000	0.000	0.000
130	B	226	LEU	0	0.019	0.008	115.354	0.000	0.000	0.000	0.000	0.000	0.000
131	B	227	ILE	0	0.000	0.005	118.614	0.000	0.000	0.000	0.000	0.000	0.000
132	B	228	CYS	0	-0.057	-0.027	120.432	0.000	0.000	0.000	0.000	0.000	0.000
133	B	229	GLN	0	-0.018	-0.021	119.698	0.000	0.000	0.000	0.000	0.000	0.000
134	B	230	GLU	-1	-1.018	-1.002	122.053	0.005	0.005	0.000	0.000	0.000	0.000
135	B	231	ASN	0	-0.092	-0.054	124.761	0.000	0.000	0.000	0.000	0.000	0.000
136	B	232	GLU	-1	-0.873	-0.916	123.690	0.005	0.005	0.000	0.000	0.000	0.000
137	B	233	GLY	0	-0.052	-0.029	126.749	0.000	0.000	0.000	0.000	0.000	0.000
138	B	234	GLU	-1	-0.990	-0.997	130.138	0.004	0.004	0.000	0.000	0.000	0.000
139	B	235	ASN	0	-0.108	-0.058	129.965	0.000	0.000	0.000	0.000	0.000	0.000
140	B	236	ASP	-1	-0.748	-0.873	128.666	0.004	0.004	0.000	0.000	0.000	0.000
141	B	237	PRO	0	0.013	0.005	128.323	0.000	0.000	0.000	0.000	0.000	0.000
142	B	238	VAL	0	-0.089	-0.049	125.840	0.000	0.000	0.000	0.000	0.000	0.000
143	B	239	LEU	0	0.064	0.017	124.043	0.000	0.000	0.000	0.000	0.000	0.000
144	B	240	GLN	0	-0.012	0.003	123.541	0.000	0.000	0.000	0.000	0.000	0.000
145	B	241	ARG	1	0.922	0.966	122.927	-0.005	-0.005	0.000	0.000	0.000	0.000
146	B	242	ILE	0	-0.032	-0.014	119.498	0.000	0.000	0.000	0.000	0.000	0.000
147	B	243	VAL	0	0.042	0.009	118.941	0.000	0.000	0.000	0.000	0.000	0.000
148	B	244	ASP	-1	-0.933	-0.959	118.301	0.006	0.006	0.000	0.000	0.000	0.000
149	B	245	ILE	0	-0.097	-0.059	115.383	0.000	0.000	0.000	0.000	0.000	0.000
150	B	246	LEU	0	-0.063	-0.014	114.267	0.000	0.000	0.000	0.000	0.000	0.000
151	B	247	TYR	0	-0.089	-0.067	113.125	0.000	0.000	0.000	0.000	0.000	0.000
152	B	248	ALA	0	-0.028	0.006	113.824	0.000	0.000	0.000	0.000	0.000	0.000
153	B	249	THR	0	-0.083	-0.060	108.326	0.000	0.000	0.000	0.000	0.000	0.000
154	B	250	ASP	-1	-0.974	-0.991	107.319	0.007	0.007	0.000	0.000	0.000	0.000
155	B	251	GLU	-1	-0.995	-0.973	102.207	0.008	0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:2:PRO)