FMO DATABASE

FMODB ID: K3L33

Calculation Name: 3OFE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3OFE

Chain ID: A

ChEMBL ID:

UniProt ID: Q8T9B6

Base Structure: X-ray

Registration Date: 2023-06-19

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	81
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-586678.360994
FMO2-HF: Nuclear repulsion	553135.601284
FMO2-HF: Total energy	-33542.75971
FMO2-MP2: Total energy	-33640.220278

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:92:ARG)

Summations of interaction energy for fragment #1(A:92:ARG)

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.
-165.038	-167.012	29.95	-14.86	-13.114	-0.146

Interaction energy analysis for fragmet #1(A:92:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.890 / q_NPA : 0.900

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	94	LEU	0	-0.016	0.003	3.879	0.005	1.321	-0.012	-0.608	-0.696	0.003
4	A	95	MET	0	-0.033	-0.002	6.576	1.548	1.548	0.000	0.000	0.000	0.000
5	A	96	THR	0	-0.013	-0.012	10.117	0.110	0.110	0.000	0.000	0.000	0.000
6	A	97	PHE	0	0.016	-0.007	12.970	0.597	0.597	0.000	0.000	0.000	0.000
7	A	98	VAL	0	0.032	0.022	16.181	-0.262	-0.262	0.000	0.000	0.000	0.000
8	A	99	SER	0	0.005	-0.002	18.902	0.584	0.584	0.000	0.000	0.000	0.000
9	A	100	VAL	0	-0.007	0.007	22.730	-0.079	-0.079	0.000	0.000	0.000	0.000
10	A	101	THR	0	0.010	0.004	25.801	0.306	0.306	0.000	0.000	0.000	0.000
11	A	102	GLY	0	0.014	0.007	29.189	0.111	0.111	0.000	0.000	0.000	0.000
12	A	103	ASN	0	-0.060	-0.046	31.667	-0.171	-0.171	0.000	0.000	0.000	0.000
13	A	104	PRO	0	-0.027	0.003	28.696	0.283	0.283	0.000	0.000	0.000	0.000
14	A	105	THR	0	0.007	-0.004	31.421	-0.033	-0.033	0.000	0.000	0.000	0.000
15	A	106	ARG	1	0.819	0.878	24.903	10.864	10.864	0.000	0.000	0.000	0.000
16	A	107	GLU	-1	-0.883	-0.929	27.083	-11.136	-11.136	0.000	0.000	0.000	0.000
17	A	108	GLU	-1	-0.778	-0.878	28.128	-9.911	-9.911	0.000	0.000	0.000	0.000
18	A	109	SER	0	0.016	-0.022	25.022	-0.362	-0.362	0.000	0.000	0.000	0.000
19	A	110	ASP	-1	-0.780	-0.859	23.039	-13.605	-13.605	0.000	0.000	0.000	0.000
20	A	111	THR	0	0.004	-0.007	23.265	-0.658	-0.658	0.000	0.000	0.000	0.000
21	A	112	ILE	0	-0.023	-0.002	24.049	-0.233	-0.233	0.000	0.000	0.000	0.000
22	A	113	THR	0	-0.005	-0.020	19.737	-0.655	-0.655	0.000	0.000	0.000	0.000
23	A	114	LYS	1	0.866	0.932	19.527	11.230	11.230	0.000	0.000	0.000	0.000
24	A	115	LEU	0	0.013	0.027	20.592	-0.493	-0.493	0.000	0.000	0.000	0.000
25	A	116	TRP	0	0.013	-0.005	19.068	-0.722	-0.722	0.000	0.000	0.000	0.000
26	A	117	GLN	0	-0.003	-0.003	14.919	0.197	0.197	0.000	0.000	0.000	0.000
27	A	118	THR	0	-0.039	-0.030	16.442	-0.905	-0.905	0.000	0.000	0.000	0.000
28	A	119	SER	0	-0.042	-0.010	18.567	-0.241	-0.241	0.000	0.000	0.000	0.000
29	A	120	LEU	0	0.026	0.019	13.561	-0.519	-0.519	0.000	0.000	0.000	0.000
30	A	121	TRP	0	-0.003	0.001	12.674	-1.773	-1.773	0.000	0.000	0.000	0.000
31	A	122	ASN	0	-0.064	-0.042	14.338	-0.579	-0.579	0.000	0.000	0.000	0.000
32	A	123	ASN	0	-0.082	-0.033	14.242	0.605	0.605	0.000	0.000	0.000	0.000
33	A	124	HIS	0	-0.011	-0.009	10.482	-2.021	-2.021	0.000	0.000	0.000	0.000
34	A	125	ILE	0	-0.010	0.011	9.357	-3.560	-3.560	0.000	0.000	0.000	0.000
35	A	126	GLN	0	-0.019	-0.006	8.865	1.644	1.644	0.000	0.000	0.000	0.000
36	A	127	ALA	0	0.015	0.010	8.766	-2.830	-2.830	0.000	0.000	0.000	0.000
37	A	128	GLU	-1	-0.835	-0.888	10.077	-21.920	-21.920	0.000	0.000	0.000	0.000
38	A	129	ARG	1	0.782	0.858	12.832	14.395	14.395	0.000	0.000	0.000	0.000
39	A	130	TYR	0	-0.039	-0.031	12.822	1.203	1.203	0.000	0.000	0.000	0.000
40	A	131	MET	0	0.001	0.027	18.239	-0.317	-0.317	0.000	0.000	0.000	0.000
41	A	132	VAL	0	-0.002	0.008	19.002	0.478	0.478	0.000	0.000	0.000	0.000
42	A	133	ASP	-1	-0.811	-0.884	21.812	-11.628	-11.628	0.000	0.000	0.000	0.000
43	A	134	ASP	-1	-0.790	-0.900	25.135	-10.355	-10.355	0.000	0.000	0.000	0.000
44	A	135	ASN	0	-0.017	0.018	26.641	-0.220	-0.220	0.000	0.000	0.000	0.000
45	A	136	ARG	1	0.843	0.908	20.644	13.115	13.115	0.000	0.000	0.000	0.000
46	A	137	ALA	0	0.027	0.013	18.802	0.280	0.280	0.000	0.000	0.000	0.000
47	A	138	ILE	0	-0.001	0.000	13.681	-0.270	-0.270	0.000	0.000	0.000	0.000
48	A	139	PHE	0	0.007	-0.008	12.818	0.605	0.605	0.000	0.000	0.000	0.000
49	A	140	LEU	0	-0.014	0.004	7.669	-0.735	-0.735	0.000	0.000	0.000	0.000
50	A	141	PHE	0	0.042	0.018	7.065	0.102	0.102	0.000	0.000	0.000	0.000
51	A	142	LYS	1	0.907	0.923	5.617	24.065	24.065	0.000	0.000	0.000	0.000
52	A	143	ASP	-1	-0.771	-0.836	1.687	-145.892	-152.197	29.700	-13.234	-10.160	-0.147
53	A	144	GLY	0	0.027	-0.003	3.391	6.422	7.104	0.005	-0.121	-0.565	0.001
54	A	145	THR	0	-0.093	-0.070	2.822	8.457	10.679	0.258	-0.894	-1.586	-0.003
55	A	146	GLN	0	0.039	0.010	4.996	5.577	5.688	-0.001	-0.003	-0.107	0.000
56	A	147	ALA	0	-0.012	0.007	7.463	4.211	4.211	0.000	0.000	0.000	0.000
57	A	148	TRP	0	-0.016	-0.020	7.775	2.365	2.365	0.000	0.000	0.000	0.000
58	A	149	ASP	-1	-0.827	-0.909	10.825	-24.989	-24.989	0.000	0.000	0.000	0.000
59	A	150	ALA	0	-0.010	-0.010	11.544	1.918	1.918	0.000	0.000	0.000	0.000
60	A	151	LYS	1	0.751	0.861	13.323	20.441	20.441	0.000	0.000	0.000	0.000
61	A	152	ASP	-1	-0.796	-0.886	15.386	-17.217	-17.217	0.000	0.000	0.000	0.000
62	A	153	PHE	0	0.009	0.012	16.320	0.997	0.997	0.000	0.000	0.000	0.000
63	A	154	LEU	0	-0.010	-0.018	15.938	1.042	1.042	0.000	0.000	0.000	0.000
64	A	155	ILE	0	-0.024	-0.008	19.263	0.752	0.752	0.000	0.000	0.000	0.000
65	A	156	GLU	-1	-0.893	-0.935	21.658	-12.122	-12.122	0.000	0.000	0.000	0.000
66	A	157	GLN	0	-0.108	-0.041	21.536	0.879	0.879	0.000	0.000	0.000	0.000
67	A	158	GLU	-1	-0.822	-0.908	24.470	-10.266	-10.266	0.000	0.000	0.000	0.000
68	A	159	ARG	1	0.769	0.858	26.574	9.945	9.945	0.000	0.000	0.000	0.000
69	A	160	CYS	0	-0.054	-0.019	21.442	-0.138	-0.138	0.000	0.000	0.000	0.000
70	A	161	LYS	1	0.934	0.965	24.581	11.440	11.440	0.000	0.000	0.000	0.000
71	A	162	GLY	0	0.050	0.024	22.337	0.276	0.276	0.000	0.000	0.000	0.000
72	A	163	VAL	0	-0.051	-0.022	15.812	-0.234	-0.234	0.000	0.000	0.000	0.000
73	A	164	THR	0	-0.045	-0.041	16.791	0.249	0.249	0.000	0.000	0.000	0.000
74	A	165	ILE	0	0.007	-0.012	11.072	-0.931	-0.931	0.000	0.000	0.000	0.000
75	A	166	GLU	-1	-0.881	-0.921	11.063	-19.664	-19.664	0.000	0.000	0.000	0.000
76	A	167	ASN	0	-0.054	-0.050	12.968	1.369	1.369	0.000	0.000	0.000	0.000
77	A	168	LYS	1	0.870	0.948	15.087	19.132	19.132	0.000	0.000	0.000	0.000
78	A	169	GLU	-1	-0.850	-0.902	17.478	-14.830	-14.830	0.000	0.000	0.000	0.000
79	A	170	TYR	0	-0.026	-0.024	15.810	-0.380	-0.380	0.000	0.000	0.000	0.000
80	A	171	PRO	0	-0.004	-0.009	20.730	-0.189	-0.189	0.000	0.000	0.000	0.000
81	A	172	GLY	0	-0.013	0.008	23.441	0.208	0.208	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:92:ARG)