FMO DATABASE

FMODB ID: K9LZ3

Calculation Name: 2V14-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2V14

Chain ID: A

ChEMBL ID:

UniProt ID: Q96L93

Base Structure: X-ray

Registration Date: 2023-09-19

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	134
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1286001.048241
FMO2-HF: Nuclear repulsion	1231217.230298
FMO2-HF: Total energy	-54783.817943
FMO2-MP2: Total energy	-54945.437703

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:1179:ASP)

Summations of interaction energy for fragment #1(A:1179:ASP)

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.
-253.289	-253.506	27.298	-13.983	-13.097	0.154

Interaction energy analysis for fragmet #1(A:1179:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.783 / q_NPA : -0.878

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	1181	LYS	1	0.832	0.899	1.812	-173.392	-174.879	25.529	-12.892	-11.150	0.157
4	A	1182	ASP	-1	-0.829	-0.885	2.049	22.342	23.416	1.771	-1.135	-1.710	-0.003
5	A	1183	PRO	0	0.022	0.027	3.582	-4.473	-4.277	-0.002	0.044	-0.237	0.000
6	A	1184	ILE	0	0.001	-0.006	5.602	-3.290	-3.290	0.000	0.000	0.000	0.000
7	A	1185	LYS	1	0.766	0.878	5.836	-29.529	-29.529	0.000	0.000	0.000	0.000
8	A	1186	ILE	0	0.021	0.002	9.399	-1.174	-1.174	0.000	0.000	0.000	0.000
9	A	1187	SER	0	-0.044	-0.017	13.150	0.027	0.027	0.000	0.000	0.000	0.000
10	A	1188	ILE	0	-0.011	-0.011	16.014	-0.313	-0.313	0.000	0.000	0.000	0.000
11	A	1189	PRO	0	-0.022	0.006	18.424	-0.386	-0.386	0.000	0.000	0.000	0.000
12	A	1190	ARG	1	0.889	0.936	20.787	-12.088	-12.088	0.000	0.000	0.000	0.000
13	A	1191	TYR	0	-0.058	-0.057	24.515	0.373	0.373	0.000	0.000	0.000	0.000
14	A	1192	VAL	0	0.050	0.019	27.358	-0.117	-0.117	0.000	0.000	0.000	0.000
15	A	1193	LEU	0	-0.022	0.005	30.429	0.015	0.015	0.000	0.000	0.000	0.000
16	A	1194	CYS	0	-0.008	-0.005	32.008	0.012	0.012	0.000	0.000	0.000	0.000
17	A	1195	GLY	0	0.044	0.025	34.874	-0.053	-0.053	0.000	0.000	0.000	0.000
18	A	1196	GLN	0	0.051	0.010	38.388	0.133	0.133	0.000	0.000	0.000	0.000
19	A	1197	GLY	0	0.055	0.030	41.860	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	1198	LYS	1	0.859	0.895	42.705	-6.650	-6.650	0.000	0.000	0.000	0.000
21	A	1199	ASP	-1	-0.821	-0.882	40.244	7.118	7.118	0.000	0.000	0.000	0.000
22	A	1200	ALA	0	-0.075	-0.006	38.467	0.242	0.242	0.000	0.000	0.000	0.000
23	A	1201	HIS	1	0.727	0.826	32.960	-8.448	-8.448	0.000	0.000	0.000	0.000
24	A	1202	PHE	0	0.061	0.021	30.646	0.047	0.047	0.000	0.000	0.000	0.000
25	A	1203	GLU	-1	-0.778	-0.874	28.444	9.512	9.512	0.000	0.000	0.000	0.000
26	A	1204	PHE	0	-0.020	-0.026	24.145	-0.086	-0.086	0.000	0.000	0.000	0.000
27	A	1205	GLU	-1	-0.775	-0.855	21.861	11.983	11.983	0.000	0.000	0.000	0.000
28	A	1206	VAL	0	0.003	-0.011	18.234	0.294	0.294	0.000	0.000	0.000	0.000
29	A	1207	LYS	1	0.978	0.998	14.332	-16.451	-16.451	0.000	0.000	0.000	0.000
30	A	1208	ILE	0	-0.025	-0.021	13.329	0.371	0.371	0.000	0.000	0.000	0.000
31	A	1209	THR	0	0.004	-0.020	8.699	-1.102	-1.102	0.000	0.000	0.000	0.000
32	A	1210	VAL	0	-0.046	-0.027	9.083	0.619	0.619	0.000	0.000	0.000	0.000
33	A	1211	LEU	0	0.018	0.014	5.341	-0.513	-0.513	0.000	0.000	0.000	0.000
34	A	1212	ASP	-1	-0.868	-0.923	7.330	25.624	25.624	0.000	0.000	0.000	0.000
35	A	1213	GLU	-1	-0.867	-0.918	9.882	15.806	15.806	0.000	0.000	0.000	0.000
36	A	1214	THR	0	-0.019	-0.018	11.927	0.764	0.764	0.000	0.000	0.000	0.000
37	A	1215	TRP	0	-0.087	-0.043	13.733	-0.947	-0.947	0.000	0.000	0.000	0.000
38	A	1216	THR	0	0.004	0.004	17.168	0.709	0.709	0.000	0.000	0.000	0.000
39	A	1217	VAL	0	-0.025	-0.006	19.885	-0.478	-0.478	0.000	0.000	0.000	0.000
40	A	1218	PHE	0	0.020	0.020	22.732	0.099	0.099	0.000	0.000	0.000	0.000
41	A	1219	ARG	1	0.755	0.856	23.575	-11.634	-11.634	0.000	0.000	0.000	0.000
42	A	1220	ARG	1	0.948	0.987	26.465	-8.519	-8.519	0.000	0.000	0.000	0.000
43	A	1221	TYR	0	-0.021	-0.045	27.896	-0.020	-0.020	0.000	0.000	0.000	0.000
44	A	1222	SER	0	0.002	-0.009	28.652	0.116	0.116	0.000	0.000	0.000	0.000
45	A	1223	ARG	1	0.955	0.987	26.710	-10.487	-10.487	0.000	0.000	0.000	0.000
46	A	1224	PHE	0	0.052	0.029	21.404	0.125	0.125	0.000	0.000	0.000	0.000
47	A	1225	ARG	1	0.873	0.935	25.599	-8.719	-8.719	0.000	0.000	0.000	0.000
48	A	1226	GLU	-1	-0.752	-0.850	28.368	9.012	9.012	0.000	0.000	0.000	0.000
49	A	1227	MET	0	0.002	0.047	20.526	0.035	0.035	0.000	0.000	0.000	0.000
50	A	1228	HIS	0	0.010	0.016	23.900	0.274	0.274	0.000	0.000	0.000	0.000
51	A	1229	LYS	1	0.825	0.881	25.637	-8.925	-8.925	0.000	0.000	0.000	0.000
52	A	1230	THR	0	-0.004	-0.017	27.588	-0.145	-0.145	0.000	0.000	0.000	0.000
53	A	1231	LEU	0	-0.021	-0.013	21.700	0.078	0.078	0.000	0.000	0.000	0.000
54	A	1232	LYS	1	0.945	0.983	25.272	-10.213	-10.213	0.000	0.000	0.000	0.000
55	A	1233	LEU	0	-0.043	-0.012	26.343	-0.083	-0.083	0.000	0.000	0.000	0.000
56	A	1234	LYS	1	0.871	0.943	23.963	-12.405	-12.405	0.000	0.000	0.000	0.000
57	A	1235	TYR	0	0.024	0.009	22.267	0.195	0.195	0.000	0.000	0.000	0.000
58	A	1236	ALA	0	0.089	0.046	24.416	-0.041	-0.041	0.000	0.000	0.000	0.000
59	A	1237	GLU	-1	-0.766	-0.867	19.597	14.119	14.119	0.000	0.000	0.000	0.000
60	A	1238	LEU	0	-0.005	-0.016	19.750	0.096	0.096	0.000	0.000	0.000	0.000
61	A	1239	ALA	0	-0.064	-0.037	22.889	-0.322	-0.322	0.000	0.000	0.000	0.000
62	A	1240	ALA	0	-0.011	0.006	22.751	-0.362	-0.362	0.000	0.000	0.000	0.000
63	A	1241	LEU	0	-0.036	-0.001	19.407	0.095	0.095	0.000	0.000	0.000	0.000
64	A	1242	GLU	-1	-0.898	-0.946	23.590	9.834	9.834	0.000	0.000	0.000	0.000
65	A	1243	PHE	0	-0.030	-0.037	24.358	0.369	0.369	0.000	0.000	0.000	0.000
66	A	1244	PRO	0	0.027	0.027	24.905	-0.377	-0.377	0.000	0.000	0.000	0.000
67	A	1245	PRO	0	0.073	0.045	27.800	-0.161	-0.161	0.000	0.000	0.000	0.000
68	A	1246	LYS	1	0.856	0.942	31.607	-8.158	-8.158	0.000	0.000	0.000	0.000
69	A	1247	LYS	1	0.922	0.944	32.715	-8.943	-8.943	0.000	0.000	0.000	0.000
70	A	1248	LEU	0	0.047	0.041	36.379	0.068	0.068	0.000	0.000	0.000	0.000
71	A	1249	PHE	0	0.040	0.008	39.518	0.011	0.011	0.000	0.000	0.000	0.000
72	A	1250	GLY	0	0.069	0.027	38.580	0.148	0.148	0.000	0.000	0.000	0.000
73	A	1251	ASN	0	-0.054	-0.045	35.088	0.352	0.352	0.000	0.000	0.000	0.000
74	A	1252	LYS	1	0.945	0.962	36.393	-6.858	-6.858	0.000	0.000	0.000	0.000
75	A	1253	ASP	-1	-0.771	-0.834	36.507	7.810	7.810	0.000	0.000	0.000	0.000
76	A	1254	GLU	-1	-0.796	-0.892	33.005	8.709	8.709	0.000	0.000	0.000	0.000
77	A	1255	ARG	1	0.892	0.928	31.848	-7.462	-7.462	0.000	0.000	0.000	0.000
78	A	1256	VAL	0	0.000	0.003	31.303	0.257	0.257	0.000	0.000	0.000	0.000
79	A	1257	ILE	0	-0.078	-0.028	29.274	0.265	0.265	0.000	0.000	0.000	0.000
80	A	1258	ALA	0	0.058	0.018	27.490	0.380	0.380	0.000	0.000	0.000	0.000
81	A	1259	GLU	-1	-0.816	-0.882	26.418	9.652	9.652	0.000	0.000	0.000	0.000
82	A	1260	ARG	1	0.874	0.928	26.196	-8.813	-8.813	0.000	0.000	0.000	0.000
83	A	1261	ARG	1	0.841	0.897	19.527	-12.416	-12.416	0.000	0.000	0.000	0.000
84	A	1262	SER	0	0.030	0.010	21.753	0.660	0.660	0.000	0.000	0.000	0.000
85	A	1263	HIS	0	-0.006	-0.001	21.403	0.833	0.833	0.000	0.000	0.000	0.000
86	A	1264	LEU	0	-0.033	-0.014	22.196	0.266	0.266	0.000	0.000	0.000	0.000
87	A	1265	GLU	-1	-0.781	-0.865	17.122	14.947	14.947	0.000	0.000	0.000	0.000
88	A	1266	LYS	1	0.796	0.879	16.820	-14.269	-14.269	0.000	0.000	0.000	0.000
89	A	1267	TYR	0	0.045	0.003	17.727	0.659	0.659	0.000	0.000	0.000	0.000
90	A	1268	LEU	0	-0.005	-0.015	16.540	0.329	0.329	0.000	0.000	0.000	0.000
91	A	1269	ARG	1	0.854	0.918	12.389	-16.051	-16.051	0.000	0.000	0.000	0.000
92	A	1270	ASP	-1	-0.777	-0.843	13.617	16.487	16.487	0.000	0.000	0.000	0.000
93	A	1271	PHE	0	-0.012	-0.012	16.018	0.357	0.357	0.000	0.000	0.000	0.000
94	A	1272	PHE	0	0.012	-0.010	11.893	0.031	0.031	0.000	0.000	0.000	0.000
95	A	1273	SER	0	-0.011	-0.009	11.699	1.502	1.502	0.000	0.000	0.000	0.000
96	A	1274	VAL	0	-0.011	-0.009	12.725	0.586	0.586	0.000	0.000	0.000	0.000
97	A	1275	MET	0	-0.034	-0.009	15.524	-0.073	-0.073	0.000	0.000	0.000	0.000
98	A	1276	LEU	0	0.023	0.047	8.607	0.116	0.116	0.000	0.000	0.000	0.000
99	A	1277	GLN	0	0.057	0.014	10.109	2.105	2.105	0.000	0.000	0.000	0.000
100	A	1278	SER	0	-0.083	-0.062	13.682	-0.567	-0.567	0.000	0.000	0.000	0.000
101	A	1279	ALA	0	0.040	0.009	17.314	0.280	0.280	0.000	0.000	0.000	0.000
102	A	1280	THR	0	-0.026	-0.011	18.675	-0.442	-0.442	0.000	0.000	0.000	0.000
103	A	1281	SER	0	-0.012	-0.007	16.372	-0.912	-0.912	0.000	0.000	0.000	0.000
104	A	1282	PRO	0	-0.046	-0.027	18.378	0.543	0.543	0.000	0.000	0.000	0.000
105	A	1283	LEU	0	-0.047	-0.035	14.212	0.304	0.304	0.000	0.000	0.000	0.000
106	A	1284	HIS	0	-0.016	0.010	13.386	1.788	1.788	0.000	0.000	0.000	0.000
107	A	1285	ILE	0	0.038	-0.002	8.615	-0.193	-0.193	0.000	0.000	0.000	0.000
108	A	1286	ASN	0	-0.029	-0.007	10.309	3.823	3.823	0.000	0.000	0.000	0.000
109	A	1287	LYS	1	0.840	0.936	12.494	-19.534	-19.534	0.000	0.000	0.000	0.000
110	A	1288	VAL	0	0.048	0.009	14.411	0.993	0.993	0.000	0.000	0.000	0.000
111	A	1289	GLY	0	0.025	0.008	15.645	-0.791	-0.791	0.000	0.000	0.000	0.000
112	A	1290	LEU	0	-0.046	-0.014	10.958	-1.217	-1.217	0.000	0.000	0.000	0.000
113	A	1291	THR	0	-0.003	0.008	12.686	1.471	1.471	0.000	0.000	0.000	0.000
114	A	1292	LEU	0	-0.018	0.003	9.270	-1.621	-1.621	0.000	0.000	0.000	0.000
115	A	1293	SER	0	0.065	0.025	11.948	0.798	0.798	0.000	0.000	0.000	0.000
116	A	1294	LYS	1	0.923	0.949	13.852	-14.943	-14.943	0.000	0.000	0.000	0.000
117	A	1295	HIS	0	0.016	0.014	15.866	-0.567	-0.567	0.000	0.000	0.000	0.000
118	A	1296	THR	0	0.024	-0.005	15.913	-0.554	-0.554	0.000	0.000	0.000	0.000
119	A	1297	ILE	0	0.016	0.013	13.887	-0.557	-0.557	0.000	0.000	0.000	0.000
120	A	1298	CYS	0	-0.084	-0.036	17.521	-0.854	-0.854	0.000	0.000	0.000	0.000
121	A	1299	GLU	-1	-0.819	-0.884	20.766	11.446	11.446	0.000	0.000	0.000	0.000
122	A	1300	PHE	0	-0.022	0.009	18.559	-0.412	-0.412	0.000	0.000	0.000	0.000
123	A	1301	SER	0	0.004	-0.028	20.818	-0.726	-0.726	0.000	0.000	0.000	0.000
124	A	1302	PRO	0	0.047	0.024	22.145	0.257	0.257	0.000	0.000	0.000	0.000
125	A	1303	PHE	0	-0.062	-0.031	20.653	-0.453	-0.453	0.000	0.000	0.000	0.000
126	A	1304	PHE	0	0.064	0.015	17.871	-0.115	-0.115	0.000	0.000	0.000	0.000
127	A	1305	LYS	1	0.820	0.892	21.109	-11.630	-11.630	0.000	0.000	0.000	0.000
128	A	1306	LYS	1	0.843	0.929	21.467	-12.177	-12.177	0.000	0.000	0.000	0.000
129	A	1307	GLY	0	0.023	0.004	24.750	-0.260	-0.260	0.000	0.000	0.000	0.000
130	A	1308	VAL	0	0.006	-0.014	27.852	0.205	0.205	0.000	0.000	0.000	0.000
131	A	1309	PHE	0	0.014	0.017	28.783	-0.124	-0.124	0.000	0.000	0.000	0.000
132	A	1310	ASP	-1	-0.779	-0.844	23.646	11.360	11.360	0.000	0.000	0.000	0.000
133	A	1311	TYR	0	-0.048	-0.064	21.242	0.016	0.016	0.000	0.000	0.000	0.000
134	A	1312	SER	0	0.069	0.038	18.790	0.068	0.068	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1179:ASP)