FMO DATABASE

FMODB ID: 762GK

Calculation Name: 2O8A-J-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2O8A

Chain ID: J

ChEMBL ID:

UniProt ID: Q9DCL8

Base Structure: X-ray

Registration Date: 2023-09-21

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	58
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-243834.284733
FMO2-HF: Nuclear repulsion	219251.534459
FMO2-HF: Total energy	-24582.750274
FMO2-MP2: Total energy	-24654.23477

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(J:12:LYS)

Summations of interaction energy for fragment #1(J:12:LYS)

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.
62.02	65.267	0.184	-1.63	-1.8	-0.006

Interaction energy analysis for fragmet #1(J:12:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.983 / q_NPA : 0.989

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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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	J	14	ILE	0	-0.013	-0.021	2.650	-15.328	-12.188	0.185	-1.625	-1.700	-0.006
4	J	15	LEU	0	-0.003	0.010	5.173	3.766	3.873	-0.001	-0.005	-0.100	0.000
5	J	16	LYS	1	0.945	0.970	8.632	27.524	27.524	0.000	0.000	0.000	0.000
6	J	17	ASN	0	0.060	0.042	10.103	-0.067	-0.067	0.000	0.000	0.000	0.000
7	J	44	LYS	1	1.005	1.003	8.890	30.869	30.869	0.000	0.000	0.000	0.000
8	J	45	SER	0	-0.027	-0.031	15.343	0.462	0.462	0.000	0.000	0.000	0.000
9	J	46	GLN	0	-0.024	-0.004	15.928	-0.391	-0.391	0.000	0.000	0.000	0.000
10	J	47	LYS	1	0.946	0.962	16.780	16.426	16.426	0.000	0.000	0.000	0.000
11	J	48	TRP	0	0.041	0.025	17.829	-1.184	-1.184	0.000	0.000	0.000	0.000
12	J	49	ASP	-1	-0.851	-0.924	18.307	-15.560	-15.560	0.000	0.000	0.000	0.000
13	J	50	GLU	-1	-0.876	-0.966	20.274	-12.470	-12.470	0.000	0.000	0.000	0.000
14	J	51	MET	0	-0.007	0.007	22.966	0.710	0.710	0.000	0.000	0.000	0.000
15	J	52	ASN	0	-0.051	-0.024	19.982	0.596	0.596	0.000	0.000	0.000	0.000
16	J	53	ILE	0	-0.003	-0.012	22.168	0.275	0.275	0.000	0.000	0.000	0.000
17	J	54	LEU	0	-0.035	-0.014	24.884	0.423	0.423	0.000	0.000	0.000	0.000
18	J	55	ALA	0	-0.038	-0.007	25.021	0.352	0.352	0.000	0.000	0.000	0.000
19	J	56	THR	0	-0.079	-0.016	23.715	0.587	0.587	0.000	0.000	0.000	0.000
20	J	130	LEU	0	-0.028	-0.024	40.233	-0.039	-0.039	0.000	0.000	0.000	0.000
21	J	131	SER	0	0.036	0.034	43.078	0.251	0.251	0.000	0.000	0.000	0.000
22	J	132	PRO	0	0.016	-0.010	45.205	-0.050	-0.050	0.000	0.000	0.000	0.000
23	J	133	GLU	-1	-0.923	-0.945	45.608	-6.980	-6.980	0.000	0.000	0.000	0.000
24	J	134	GLU	-1	-0.845	-0.957	40.983	-7.822	-7.822	0.000	0.000	0.000	0.000
25	J	135	ARG	1	0.926	0.966	41.845	7.274	7.274	0.000	0.000	0.000	0.000
26	J	136	GLU	-1	-0.789	-0.866	43.741	-6.878	-6.878	0.000	0.000	0.000	0.000
27	J	137	LYS	1	0.976	0.984	39.091	8.068	8.068	0.000	0.000	0.000	0.000
28	J	138	LYS	1	0.864	0.925	36.295	8.490	8.490	0.000	0.000	0.000	0.000
29	J	139	ARG	1	0.877	0.921	40.045	6.696	6.696	0.000	0.000	0.000	0.000
30	J	140	GLN	0	0.012	0.000	42.732	-0.033	-0.033	0.000	0.000	0.000	0.000
31	J	141	PHE	0	-0.018	-0.007	33.139	-0.035	-0.035	0.000	0.000	0.000	0.000
32	J	142	GLU	-1	-0.817	-0.910	36.950	-8.756	-8.756	0.000	0.000	0.000	0.000
33	J	143	MET	0	-0.012	0.003	39.222	-0.024	-0.024	0.000	0.000	0.000	0.000
34	J	144	LYS	1	0.956	0.973	39.321	8.102	8.102	0.000	0.000	0.000	0.000
35	J	145	ARG	1	0.918	0.960	33.027	9.224	9.224	0.000	0.000	0.000	0.000
36	J	146	LYS	1	0.943	0.972	37.611	7.222	7.222	0.000	0.000	0.000	0.000
37	J	147	LEU	0	-0.018	-0.002	39.797	0.021	0.021	0.000	0.000	0.000	0.000
38	J	148	HIS	0	-0.022	-0.006	34.236	0.074	0.074	0.000	0.000	0.000	0.000
39	J	149	TYR	0	-0.056	-0.016	30.955	-0.091	-0.091	0.000	0.000	0.000	0.000
40	J	150	ASN	0	-0.023	-0.015	37.161	0.074	0.074	0.000	0.000	0.000	0.000
41	J	151	GLU	-1	-0.784	-0.903	34.086	-8.993	-8.993	0.000	0.000	0.000	0.000
42	J	152	GLY	0	-0.040	-0.023	38.058	0.062	0.062	0.000	0.000	0.000	0.000
43	J	153	LEU	0	-0.038	-0.021	39.392	0.145	0.145	0.000	0.000	0.000	0.000
44	J	154	ASN	0	0.014	0.001	41.168	0.215	0.215	0.000	0.000	0.000	0.000
45	J	155	ILE	0	0.001	0.016	37.664	0.006	0.006	0.000	0.000	0.000	0.000
46	J	156	LYS	1	0.955	0.965	40.809	7.122	7.122	0.000	0.000	0.000	0.000
47	J	157	LEU	0	0.062	0.044	44.193	0.030	0.030	0.000	0.000	0.000	0.000
48	J	158	ALA	0	0.039	0.015	39.773	0.042	0.042	0.000	0.000	0.000	0.000
49	J	159	ARG	1	0.957	0.970	37.408	8.166	8.166	0.000	0.000	0.000	0.000
50	J	160	GLN	0	-0.021	-0.018	42.573	0.004	0.004	0.000	0.000	0.000	0.000
51	J	161	LEU	0	0.006	-0.007	43.438	0.122	0.122	0.000	0.000	0.000	0.000
52	J	162	ILE	0	0.027	0.027	38.479	-0.018	-0.018	0.000	0.000	0.000	0.000
53	J	163	SER	0	-0.069	-0.033	42.361	0.049	0.049	0.000	0.000	0.000	0.000
54	J	164	LYS	1	0.950	0.962	45.208	6.423	6.423	0.000	0.000	0.000	0.000
55	J	165	ASP	-1	-0.869	-0.922	43.517	-6.949	-6.949	0.000	0.000	0.000	0.000
56	J	166	LEU	0	-0.049	-0.011	41.528	-0.043	-0.043	0.000	0.000	0.000	0.000
57	J	167	HIS	0	-0.127	-0.079	44.421	0.173	0.173	0.000	0.000	0.000	0.000
58	J	168	ASP	-1	-0.985	-0.963	46.581	-6.314	-6.314	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(J:12:LYS)