FMO DATABASE

FMODB ID: 59LQZ

Calculation Name: 1MIJ-A-Xray315

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 1MIJ

Chain ID: A

ChEMBL ID:
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UniProt ID: P29617

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	141
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1430017.948941
FMO2-HF: Nuclear repulsion	1370936.718454
FMO2-HF: Total energy	-59081.230486
FMO2-MP2: Total energy	-59254.793857

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:1245:SER )

Summations of interaction energy for fragment #1(A:1245:SER )

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.
-31.389	-21.51	3.982	-6.453	-7.406	0.017

Interaction energy analysis for fragmet #1(A:1245:SER )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.075 / q_NPA : 0.022

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	1247	THR	0	0.003	0.010	2.181	-10.769	-6.860	3.068	-3.391	-3.586	0.029
4	A	1248	LEU	0	0.000	0.015	4.007	-2.667	-2.410	0.003	-0.079	-0.180	0.000
5	A	1249	THR	0	0.043	0.006	5.365	0.296	0.296	0.000	0.000	0.000	0.000
6	A	1250	PRO	0	0.051	0.002	8.022	0.160	0.160	0.000	0.000	0.000	0.000
7	A	1251	MET	0	0.027	0.015	9.407	0.306	0.306	0.000	0.000	0.000	0.000
8	A	1252	HIS	0	0.022	0.020	4.443	0.915	0.973	0.000	-0.004	-0.053	0.000
9	A	1253	LEU	0	-0.008	0.007	10.117	0.205	0.205	0.000	0.000	0.000	0.000
10	A	1254	ARG	1	0.926	0.952	13.232	1.011	1.011	0.000	0.000	0.000	0.000
11	A	1255	LYS	1	0.948	0.988	10.434	1.459	1.459	0.000	0.000	0.000	0.000
12	A	1256	ALA	0	0.014	-0.003	13.797	0.099	0.099	0.000	0.000	0.000	0.000
13	A	1257	LYS	1	0.892	0.951	15.404	0.558	0.558	0.000	0.000	0.000	0.000
14	A	1258	LEU	0	0.031	0.029	17.597	0.052	0.052	0.000	0.000	0.000	0.000
15	A	1259	MET	0	0.014	0.011	14.730	0.004	0.004	0.000	0.000	0.000	0.000
16	A	1260	PHE	0	0.010	0.026	19.083	0.059	0.059	0.000	0.000	0.000	0.000
17	A	1261	PHE	0	-0.018	-0.012	21.682	0.042	0.042	0.000	0.000	0.000	0.000
18	A	1262	TRP	0	0.003	-0.006	21.747	0.010	0.010	0.000	0.000	0.000	0.000
19	A	1263	VAL	0	-0.037	-0.008	19.083	0.027	0.027	0.000	0.000	0.000	0.000
20	A	1264	ARG	1	0.848	0.920	21.692	0.213	0.213	0.000	0.000	0.000	0.000
21	A	1265	TYR	0	-0.089	-0.066	22.730	0.012	0.012	0.000	0.000	0.000	0.000
22	A	1266	PRO	0	0.038	0.050	17.784	0.018	0.018	0.000	0.000	0.000	0.000
23	A	1267	SER	0	0.058	0.026	19.258	0.008	0.008	0.000	0.000	0.000	0.000
24	A	1268	SER	0	0.053	-0.014	15.132	-0.053	-0.053	0.000	0.000	0.000	0.000
25	A	1269	ALA	0	-0.014	0.001	14.372	-0.051	-0.051	0.000	0.000	0.000	0.000
26	A	1270	VAL	0	0.036	0.026	15.214	-0.041	-0.041	0.000	0.000	0.000	0.000
27	A	1271	LEU	0	-0.001	-0.008	12.651	-0.072	-0.072	0.000	0.000	0.000	0.000
28	A	1272	LYS	1	0.949	0.965	10.376	-0.158	-0.158	0.000	0.000	0.000	0.000
29	A	1273	MET	0	-0.006	0.014	10.596	-0.117	-0.117	0.000	0.000	0.000	0.000
30	A	1274	TYR	0	0.014	-0.010	12.809	-0.030	-0.030	0.000	0.000	0.000	0.000
31	A	1275	PHE	0	-0.063	-0.028	7.959	-0.047	-0.047	0.000	0.000	0.000	0.000
32	A	1276	PRO	0	0.047	0.014	7.265	-0.338	-0.338	0.000	0.000	0.000	0.000
33	A	1277	ASP	-1	-0.821	-0.897	4.986	-3.732	-3.732	0.000	0.000	0.000	0.000
34	A	1278	ILE	0	-0.040	-0.014	2.639	-8.351	-5.439	0.561	-1.700	-1.773	-0.020
35	A	1279	LYS	1	0.937	0.964	2.870	-8.435	-5.694	0.350	-1.271	-1.820	0.008
36	A	1280	PHE	0	-0.020	-0.025	4.719	0.542	0.544	0.000	-0.008	0.006	0.000
37	A	1281	ASN	0	0.013	0.011	7.367	0.103	0.103	0.000	0.000	0.000	0.000
38	A	1282	LYS	1	1.019	0.998	10.546	-0.465	-0.465	0.000	0.000	0.000	0.000
39	A	1283	ASN	0	0.031	0.014	10.943	-0.156	-0.156	0.000	0.000	0.000	0.000
40	A	1284	ASN	0	0.044	0.011	6.541	-0.310	-0.310	0.000	0.000	0.000	0.000
41	A	1285	THR	0	0.027	0.017	10.179	-0.276	-0.276	0.000	0.000	0.000	0.000
42	A	1286	ALA	0	-0.003	-0.003	12.317	-0.079	-0.079	0.000	0.000	0.000	0.000
43	A	1287	GLN	0	-0.010	0.001	10.057	0.024	0.024	0.000	0.000	0.000	0.000
44	A	1288	LEU	0	0.016	0.003	10.211	-0.040	-0.040	0.000	0.000	0.000	0.000
45	A	1289	VAL	0	0.000	-0.003	13.420	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	1290	LYS	1	0.913	0.961	16.724	0.093	0.093	0.000	0.000	0.000	0.000
47	A	1291	TRP	0	0.021	0.012	10.584	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	1292	PHE	0	0.082	0.029	15.531	0.015	0.015	0.000	0.000	0.000	0.000
49	A	1293	SER	0	-0.071	-0.024	19.715	0.025	0.025	0.000	0.000	0.000	0.000
50	A	1294	ASN	0	0.056	0.019	19.366	0.037	0.037	0.000	0.000	0.000	0.000
51	A	1295	PHE	0	-0.049	-0.023	17.017	0.006	0.006	0.000	0.000	0.000	0.000
52	A	1296	ARG	1	0.943	0.963	22.010	0.186	0.186	0.000	0.000	0.000	0.000
53	A	1297	GLU	-1	-0.968	-0.959	25.315	-0.115	-0.115	0.000	0.000	0.000	0.000
54	A	1298	PHE	0	0.010	-0.003	25.753	0.010	0.010	0.000	0.000	0.000	0.000
55	A	1299	TYR	0	0.003	-0.016	26.942	0.005	0.005	0.000	0.000	0.000	0.000
56	A	1300	TYR	0	0.041	0.006	28.630	0.009	0.009	0.000	0.000	0.000	0.000
57	A	1301	ILE	0	-0.003	0.025	29.888	0.010	0.010	0.000	0.000	0.000	0.000
58	A	1302	GLN	0	-0.040	-0.023	30.571	0.011	0.011	0.000	0.000	0.000	0.000
59	A	1303	MET	0	-0.064	-0.021	31.715	0.008	0.008	0.000	0.000	0.000	0.000
60	A	1304	GLU	-1	-0.842	-0.923	34.804	-0.076	-0.076	0.000	0.000	0.000	0.000
61	A	1305	LYS	1	0.962	0.984	35.491	0.126	0.126	0.000	0.000	0.000	0.000
62	A	1306	TYR	0	0.032	0.005	37.201	0.003	0.003	0.000	0.000	0.000	0.000
63	A	1307	ALA	0	0.014	0.010	38.964	0.004	0.004	0.000	0.000	0.000	0.000
64	A	1308	ARG	1	0.826	0.882	40.631	0.076	0.076	0.000	0.000	0.000	0.000
65	A	1309	GLN	0	-0.041	-0.008	40.355	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	1310	ALA	0	0.006	0.001	43.208	0.003	0.003	0.000	0.000	0.000	0.000
67	A	1311	VAL	0	-0.042	-0.016	45.068	0.003	0.003	0.000	0.000	0.000	0.000
68	A	1312	THR	0	-0.084	-0.041	46.362	0.004	0.004	0.000	0.000	0.000	0.000
69	A	1313	GLU	-1	-0.995	-0.982	46.938	-0.074	-0.074	0.000	0.000	0.000	0.000
70	A	1314	NME	0	-0.011	0.004	49.520	0.000	0.000	0.000	0.000	0.000	0.000
71	A	1326	ACE	0	0.057	0.012	39.044	0.001	0.001	0.000	0.000	0.000	0.000
72	A	1327	SER	0	-0.032	-0.017	37.788	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	1328	GLU	-1	-0.753	-0.851	35.873	-0.166	-0.166	0.000	0.000	0.000	0.000
74	A	1329	LEU	0	0.030	0.019	33.507	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	1330	TYR	0	-0.003	-0.049	31.917	-0.017	-0.017	0.000	0.000	0.000	0.000
76	A	1331	ARG	1	0.876	0.938	31.215	0.158	0.158	0.000	0.000	0.000	0.000
77	A	1332	VAL	0	-0.022	-0.007	30.518	-0.018	-0.018	0.000	0.000	0.000	0.000
78	A	1333	LEU	0	-0.032	-0.025	28.359	-0.019	-0.019	0.000	0.000	0.000	0.000
79	A	1334	ASN	0	0.030	0.005	26.727	-0.036	-0.036	0.000	0.000	0.000	0.000
80	A	1335	LEU	0	0.014	0.015	26.033	-0.028	-0.028	0.000	0.000	0.000	0.000
81	A	1336	HIS	0	-0.084	-0.043	22.978	-0.027	-0.027	0.000	0.000	0.000	0.000
82	A	1337	TYR	0	-0.091	-0.072	21.705	-0.024	-0.024	0.000	0.000	0.000	0.000
83	A	1338	ASN	0	-0.012	-0.022	21.489	-0.080	-0.080	0.000	0.000	0.000	0.000
84	A	1339	ARG	1	0.925	0.991	22.207	0.337	0.337	0.000	0.000	0.000	0.000
85	A	1340	ASN	0	-0.026	-0.026	21.195	0.049	0.049	0.000	0.000	0.000	0.000
86	A	1341	ASN	0	0.000	0.008	23.854	0.010	0.010	0.000	0.000	0.000	0.000
87	A	1342	HIS	0	-0.025	-0.006	20.016	-0.028	-0.028	0.000	0.000	0.000	0.000
88	A	1343	ILE	0	-0.002	0.007	21.894	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	1344	GLU	-1	-0.886	-0.928	24.708	-0.221	-0.221	0.000	0.000	0.000	0.000
90	A	1345	VAL	0	-0.061	-0.038	27.238	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	1346	PRO	0	0.039	0.032	26.004	0.020	0.020	0.000	0.000	0.000	0.000
92	A	1347	GLN	0	0.089	0.025	29.057	0.005	0.005	0.000	0.000	0.000	0.000
93	A	1348	ASN	0	0.010	-0.032	29.033	0.019	0.019	0.000	0.000	0.000	0.000
94	A	1349	PHE	0	-0.016	0.003	27.109	0.005	0.005	0.000	0.000	0.000	0.000
95	A	1350	ARG	1	0.960	0.981	29.658	0.199	0.199	0.000	0.000	0.000	0.000
96	A	1351	PHE	0	0.031	0.031	33.208	0.011	0.011	0.000	0.000	0.000	0.000
97	A	1352	VAL	0	0.028	0.024	29.636	0.012	0.012	0.000	0.000	0.000	0.000
98	A	1353	VAL	0	0.007	0.023	31.175	0.009	0.009	0.000	0.000	0.000	0.000
99	A	1354	GLU	-1	-0.844	-0.921	33.565	-0.123	-0.123	0.000	0.000	0.000	0.000
100	A	1355	SER	0	-0.061	-0.044	35.244	0.013	0.013	0.000	0.000	0.000	0.000
101	A	1356	THR	0	-0.031	-0.028	33.133	0.007	0.007	0.000	0.000	0.000	0.000
102	A	1357	LEU	0	0.012	0.006	35.721	0.008	0.008	0.000	0.000	0.000	0.000
103	A	1358	ARG	1	0.956	0.981	38.183	0.112	0.112	0.000	0.000	0.000	0.000
104	A	1359	GLU	-1	-0.944	-0.970	37.615	-0.072	-0.072	0.000	0.000	0.000	0.000
105	A	1360	PHE	0	-0.019	-0.027	34.655	0.005	0.005	0.000	0.000	0.000	0.000
106	A	1361	PHE	0	0.014	0.011	40.033	0.005	0.005	0.000	0.000	0.000	0.000
107	A	1362	ARG	1	0.951	0.977	42.013	0.080	0.080	0.000	0.000	0.000	0.000
108	A	1363	ALA	0	-0.025	-0.008	42.148	0.004	0.004	0.000	0.000	0.000	0.000
109	A	1364	ILE	0	0.008	0.000	41.108	0.003	0.003	0.000	0.000	0.000	0.000
110	A	1365	GLN	0	0.005	0.016	44.977	0.003	0.003	0.000	0.000	0.000	0.000
111	A	1366	GLY	0	-0.053	-0.020	47.457	0.003	0.003	0.000	0.000	0.000	0.000
112	A	1367	GLY	0	0.027	0.011	48.231	0.003	0.003	0.000	0.000	0.000	0.000
113	A	1368	LYS	1	0.966	0.964	45.225	0.051	0.051	0.000	0.000	0.000	0.000
114	A	1369	ASP	-1	-0.847	-0.920	42.607	-0.057	-0.057	0.000	0.000	0.000	0.000
115	A	1370	THR	0	-0.042	-0.010	43.489	0.001	0.001	0.000	0.000	0.000	0.000
116	A	1371	GLU	-1	-0.929	-0.950	44.758	-0.034	-0.034	0.000	0.000	0.000	0.000
117	A	1372	GLN	0	0.004	-0.012	42.267	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	1373	SER	0	-0.067	-0.057	38.569	0.001	0.001	0.000	0.000	0.000	0.000
119	A	1374	TRP	0	0.084	0.069	39.371	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	1375	LYS	1	0.962	0.987	34.116	0.075	0.075	0.000	0.000	0.000	0.000
121	A	1376	LYS	1	0.916	0.961	32.236	0.043	0.043	0.000	0.000	0.000	0.000
122	A	1377	SER	0	0.010	0.000	35.217	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	1378	ILE	0	0.095	0.052	34.738	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	1379	TYR	0	-0.023	-0.016	31.047	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	1380	LYS	1	0.933	0.973	31.466	0.039	0.039	0.000	0.000	0.000	0.000
126	A	1381	ILE	0	-0.004	0.017	32.715	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	1382	ILE	0	0.023	0.000	29.370	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	1383	SER	0	-0.092	-0.052	28.009	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	1384	ARG	1	0.936	0.968	28.003	0.072	0.072	0.000	0.000	0.000	0.000
130	A	1385	MET	0	-0.059	-0.013	29.889	0.002	0.002	0.000	0.000	0.000	0.000
131	A	1386	ASP	-1	-0.777	-0.883	23.672	-0.230	-0.230	0.000	0.000	0.000	0.000
132	A	1387	ASP	-1	-0.860	-0.916	25.124	-0.197	-0.197	0.000	0.000	0.000	0.000
133	A	1388	PRO	0	-0.017	-0.018	22.784	-0.024	-0.024	0.000	0.000	0.000	0.000
134	A	1389	VAL	0	-0.013	0.003	17.268	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	1390	PRO	0	0.021	0.021	20.319	0.002	0.002	0.000	0.000	0.000	0.000
136	A	1391	GLU	-1	-0.770	-0.903	18.538	-0.416	-0.416	0.000	0.000	0.000	0.000
137	A	1392	TYR	0	0.036	0.020	17.294	-0.040	-0.040	0.000	0.000	0.000	0.000
138	A	1393	PHE	0	-0.049	-0.026	15.357	-0.083	-0.083	0.000	0.000	0.000	0.000
139	A	1394	LYS	1	0.774	0.867	12.886	0.260	0.260	0.000	0.000	0.000	0.000
140	A	1395	SER	0	-0.070	-0.018	12.269	-0.064	-0.064	0.000	0.000	0.000	0.000
141	A	1396	PRO	-1	-0.944	-0.957	10.235	-1.227	-1.227	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1245:SER )