FMO DATABASE

FMODB ID: 66JLZ

Calculation Name: 5JXC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5JXC

Chain ID: A

ChEMBL ID:

UniProt ID: F6SEU4

Base Structure: X-ray

Registration Date: 2023-06-20

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	OptH
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	86
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-451117.887435
FMO2-HF: Nuclear repulsion	413446.256436
FMO2-HF: Total energy	-37671.630999
FMO2-MP2: Total energy	-37780.952325

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:1189:SER)

Summations of interaction energy for fragment #1(A:1189: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.
-18.377	-17.078	13.934	-7.72	-7.515	-0.057

Interaction energy analysis for fragmet #1(A:1189:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / q_NPA : -0.012

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	1191	LEU	0	0.060	0.033	2.701	-3.812	-0.946	0.695	-1.453	-2.108	0.006
4	A	1192	ASP	-1	-0.860	-0.924	1.871	-16.774	-18.983	13.238	-5.973	-5.057	-0.064
5	A	1193	ARG	1	0.732	0.812	3.930	-0.107	0.535	0.001	-0.294	-0.350	0.001
6	A	1194	GLU	-1	-0.900	-0.965	5.817	1.394	1.394	0.000	0.000	0.000	0.000
7	A	1195	TYR	0	0.000	0.006	7.318	0.041	0.041	0.000	0.000	0.000	0.000
8	A	1196	GLU	-1	-0.854	-0.927	8.077	0.275	0.275	0.000	0.000	0.000	0.000
9	A	1197	GLU	-1	-0.821	-0.880	9.810	0.442	0.442	0.000	0.000	0.000	0.000
10	A	1198	GLU	-1	-0.918	-0.968	11.667	0.161	0.161	0.000	0.000	0.000	0.000
11	A	1199	ILE	0	-0.048	-0.014	12.339	-0.020	-0.020	0.000	0.000	0.000	0.000
12	A	1200	HIS	0	-0.052	-0.020	13.884	-0.016	-0.016	0.000	0.000	0.000	0.000
13	A	1201	SER	0	0.040	0.012	15.739	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	1202	LEU	0	-0.010	-0.006	16.871	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	1203	LYS	1	0.933	0.971	15.783	0.123	0.123	0.000	0.000	0.000	0.000
16	A	1204	GLU	-1	-0.829	-0.895	20.083	0.091	0.091	0.000	0.000	0.000	0.000
17	A	1205	ARG	1	0.794	0.879	20.616	-0.092	-0.092	0.000	0.000	0.000	0.000
18	A	1206	LEU	0	0.023	0.015	23.282	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	1207	HIS	0	0.013	0.017	24.752	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	1208	MET	0	0.010	-0.001	26.056	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	1209	SER	0	-0.057	-0.024	27.910	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	1210	ASN	0	0.064	0.024	28.631	0.001	0.001	0.000	0.000	0.000	0.000
23	A	1211	ARG	1	0.941	0.969	30.012	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	1212	LYS	1	0.915	0.954	32.323	-0.034	-0.034	0.000	0.000	0.000	0.000
25	A	1213	LEU	0	0.019	0.012	33.857	0.001	0.001	0.000	0.000	0.000	0.000
26	A	1214	GLU	-1	-0.809	-0.876	35.208	0.003	0.003	0.000	0.000	0.000	0.000
27	A	1215	GLU	-1	-0.944	-0.988	36.868	0.026	0.026	0.000	0.000	0.000	0.000
28	A	1216	TYR	0	-0.067	-0.050	36.184	0.002	0.002	0.000	0.000	0.000	0.000
29	A	1217	GLU	-1	-0.868	-0.920	39.157	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	1218	ARG	1	0.831	0.910	38.146	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	1219	ARG	1	0.911	0.949	40.657	-0.022	-0.022	0.000	0.000	0.000	0.000
32	A	1220	LEU	0	-0.030	-0.003	44.062	0.001	0.001	0.000	0.000	0.000	0.000
33	A	1221	LEU	0	0.041	0.026	45.854	0.000	0.000	0.000	0.000	0.000	0.000
34	A	1222	SER	0	-0.028	-0.006	47.231	0.001	0.001	0.000	0.000	0.000	0.000
35	A	1223	GLN	0	-0.025	-0.027	48.801	0.001	0.001	0.000	0.000	0.000	0.000
36	A	1224	GLU	-1	-0.914	-0.965	50.384	0.003	0.003	0.000	0.000	0.000	0.000
37	A	1225	GLU	-1	-0.907	-0.942	51.445	0.002	0.002	0.000	0.000	0.000	0.000
38	A	1226	GLN	0	-0.058	-0.044	52.352	0.000	0.000	0.000	0.000	0.000	0.000
39	A	1227	THR	0	0.002	0.004	54.136	0.000	0.000	0.000	0.000	0.000	0.000
40	A	1228	SER	0	0.010	0.014	56.504	0.000	0.000	0.000	0.000	0.000	0.000
41	A	1229	LYS	1	0.972	0.989	57.082	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	1230	ILE	0	-0.040	-0.029	57.854	0.000	0.000	0.000	0.000	0.000	0.000
43	A	1231	LEU	0	0.031	0.019	60.132	0.000	0.000	0.000	0.000	0.000	0.000
44	A	1232	MET	0	0.057	0.038	62.615	0.000	0.000	0.000	0.000	0.000	0.000
45	A	1233	GLN	0	-0.026	-0.022	62.383	0.000	0.000	0.000	0.000	0.000	0.000
46	A	1234	TYR	0	-0.048	-0.046	62.751	0.000	0.000	0.000	0.000	0.000	0.000
47	A	1235	GLN	0	0.026	0.037	66.526	0.000	0.000	0.000	0.000	0.000	0.000
48	A	1236	ALA	0	0.005	-0.001	68.361	0.000	0.000	0.000	0.000	0.000	0.000
49	A	1237	ARG	1	0.899	0.939	68.101	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	1238	LEU	0	0.058	0.041	69.734	0.000	0.000	0.000	0.000	0.000	0.000
51	A	1239	GLU	-1	-0.869	-0.920	72.539	0.004	0.004	0.000	0.000	0.000	0.000
52	A	1240	GLN	0	-0.092	-0.052	74.106	0.000	0.000	0.000	0.000	0.000	0.000
53	A	1241	SER	0	-0.057	-0.037	74.605	0.000	0.000	0.000	0.000	0.000	0.000
54	A	1242	GLU	-1	-0.850	-0.931	76.902	0.005	0.005	0.000	0.000	0.000	0.000
55	A	1243	LYS	1	0.953	0.977	78.829	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	1244	ARG	1	0.908	0.943	77.791	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	1245	LEU	0	0.043	0.026	80.669	0.000	0.000	0.000	0.000	0.000	0.000
58	A	1246	ARG	1	0.982	0.994	82.919	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	1247	GLN	0	-0.007	0.014	84.704	0.000	0.000	0.000	0.000	0.000	0.000
60	A	1248	GLN	0	0.010	-0.003	86.029	0.000	0.000	0.000	0.000	0.000	0.000
61	A	1249	GLN	0	-0.006	0.007	86.893	0.000	0.000	0.000	0.000	0.000	0.000
62	A	1250	VAL	0	0.012	0.016	88.930	0.000	0.000	0.000	0.000	0.000	0.000
63	A	1251	GLU	-1	-0.912	-0.964	90.894	0.004	0.004	0.000	0.000	0.000	0.000
64	A	1252	LYS	1	0.850	0.906	90.769	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	1253	ASP	-1	-0.856	-0.924	92.270	0.005	0.005	0.000	0.000	0.000	0.000
66	A	1254	SER	0	-0.106	-0.046	94.504	0.000	0.000	0.000	0.000	0.000	0.000
67	A	1255	GLN	0	-0.012	-0.032	95.128	0.000	0.000	0.000	0.000	0.000	0.000
68	A	1256	ILE	0	0.041	0.025	94.648	0.000	0.000	0.000	0.000	0.000	0.000
69	A	1257	LYS	1	1.031	1.017	98.495	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	1258	SER	0	-0.106	-0.046	100.846	0.000	0.000	0.000	0.000	0.000	0.000
71	A	1259	ILE	0	0.013	0.009	99.804	0.000	0.000	0.000	0.000	0.000	0.000
72	A	1260	ILE	0	0.051	0.029	100.335	0.000	0.000	0.000	0.000	0.000	0.000
73	A	1261	GLY	0	-0.014	-0.001	104.217	0.000	0.000	0.000	0.000	0.000	0.000
74	A	1262	ARG	1	0.913	0.944	105.593	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	1263	LEU	0	-0.003	-0.003	104.456	0.000	0.000	0.000	0.000	0.000	0.000
76	A	1264	MET	0	0.028	0.019	107.121	0.000	0.000	0.000	0.000	0.000	0.000
77	A	1265	LEU	0	-0.055	-0.014	109.945	0.000	0.000	0.000	0.000	0.000	0.000
78	A	1266	VAL	0	0.016	0.007	111.417	0.000	0.000	0.000	0.000	0.000	0.000
79	A	1267	GLU	-1	-0.901	-0.964	108.614	0.005	0.005	0.000	0.000	0.000	0.000
80	A	1268	GLU	-1	-0.924	-0.962	113.118	0.004	0.004	0.000	0.000	0.000	0.000
81	A	1269	GLU	-1	-0.988	-1.000	115.731	0.003	0.003	0.000	0.000	0.000	0.000
82	A	1270	LEU	0	0.025	0.012	114.568	0.000	0.000	0.000	0.000	0.000	0.000
83	A	1271	ARG	1	0.843	0.929	116.802	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	1272	ARG	1	0.854	0.916	117.967	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	1273	ASP	-1	-0.914	-0.927	121.491	0.004	0.004	0.000	0.000	0.000	0.000
86	A	1274	HIS	0	-0.100	-0.042	119.096	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1189:SER)