FMO DATABASE

FMODB ID: G5LJ1

Calculation Name: 2OP8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OP8

Chain ID: A

ChEMBL ID:

UniProt ID: P70994

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	61
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-309757.843497
FMO2-HF: Nuclear repulsion	284775.971095
FMO2-HF: Total energy	-24981.872402
FMO2-MP2: Total energy	-25053.341051

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:1:PRO)

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

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.
-13.695	-6.99	8.887	-5.776	-9.817	-0.034

Interaction energy analysis for fragmet #1(A:1:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : -0.010

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	3	VAL	0	0.026	0.014	3.756	-0.134	1.767	-0.021	-0.808	-1.073	0.002
4	A	4	THR	0	0.023	0.018	6.082	-0.049	-0.049	0.000	0.000	0.000	0.000
5	A	5	VAL	0	-0.013	-0.005	9.830	0.108	0.108	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.891	0.939	12.293	0.174	0.174	0.000	0.000	0.000	0.000
7	A	7	MET	0	-0.033	-0.017	15.779	0.025	0.025	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.033	-0.008	18.622	0.004	0.004	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.828	-0.908	21.922	-0.163	-0.163	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.015	-0.012	23.847	0.012	0.012	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.874	0.943	20.095	0.231	0.231	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.032	0.001	22.968	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.821	-0.912	21.334	-0.358	-0.358	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.851	-0.925	20.258	-0.312	-0.312	0.000	0.000	0.000	0.000
15	A	15	GLN	0	-0.004	-0.004	19.695	-0.030	-0.030	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.836	0.914	16.884	0.260	0.260	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.886	0.935	15.462	0.294	0.294	0.000	0.000	0.000	0.000
18	A	18	ASN	0	0.028	0.011	15.373	-0.054	-0.054	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.030	-0.010	12.752	-0.031	-0.031	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.034	0.011	10.323	-0.065	-0.065	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.842	-0.876	10.357	-0.710	-0.710	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.837	0.881	11.297	0.390	0.390	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.026	-0.006	7.304	0.007	0.007	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.009	-0.024	6.481	-0.287	-0.287	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.816	-0.895	7.122	-1.051	-1.051	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.001	-0.001	9.170	0.044	0.044	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.014	0.002	2.562	-0.594	0.043	0.464	-0.248	-0.853	-0.001
28	A	28	LYS	1	0.793	0.893	5.121	0.784	0.891	-0.001	-0.003	-0.103	0.000
29	A	29	GLU	-1	-0.972	-0.981	6.369	-0.263	-0.263	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.077	-0.049	7.806	0.165	0.165	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.091	-0.070	3.619	-0.520	0.006	0.011	-0.224	-0.314	-0.001
32	A	32	GLY	0	-0.006	0.013	5.779	0.253	0.253	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.038	-0.003	2.300	-0.084	-0.486	2.989	-1.012	-1.574	0.000
34	A	34	SER	0	-0.020	-0.051	4.174	-0.216	-0.099	0.000	-0.047	-0.070	0.000
35	A	35	GLU	-1	-0.796	-0.908	4.405	-1.771	-1.647	-0.001	-0.011	-0.112	0.000
36	A	36	GLU	-1	-0.837	-0.871	5.978	-1.104	-1.104	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.795	0.874	3.116	-0.211	0.564	0.120	-0.227	-0.667	0.000
38	A	38	ILE	0	-0.031	0.008	2.103	-10.447	-8.084	5.304	-3.154	-4.514	-0.033
39	A	39	VAL	0	-0.016	0.005	3.452	2.215	2.772	0.022	-0.042	-0.537	-0.001
40	A	40	VAL	0	0.005	-0.001	5.478	-0.162	-0.162	0.000	0.000	0.000	0.000
41	A	41	PHE	0	-0.029	-0.012	7.742	0.225	0.225	0.000	0.000	0.000	0.000
42	A	42	ILE	0	0.010	0.002	11.082	0.040	0.040	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.872	-0.939	14.010	-0.164	-0.164	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.822	-0.920	16.574	-0.260	-0.260	0.000	0.000	0.000	0.000
45	A	45	MET	0	-0.067	-0.023	19.802	0.031	0.031	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.957	0.961	22.371	0.083	0.083	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.956	0.968	26.149	0.098	0.098	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.834	-0.890	28.170	-0.068	-0.068	0.000	0.000	0.000	0.000
49	A	49	HIS	0	-0.091	-0.065	25.937	0.007	0.007	0.000	0.000	0.000	0.000
50	A	50	TYR	0	0.039	0.019	21.956	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.005	0.005	25.840	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	VAL	0	0.025	0.013	25.249	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.002	-0.003	27.823	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.008	0.010	30.193	0.002	0.002	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.909	0.967	31.541	0.032	0.032	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.888	0.910	29.925	0.042	0.042	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.072	0.015	26.578	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.090	-0.054	30.330	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.848	-0.878	32.730	-0.043	-0.043	0.000	0.000	0.000	0.000
60	A	60	MET	0	-0.036	-0.004	31.136	0.004	0.004	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.981	-0.982	34.505	-0.063	-0.063	0.000	0.000	0.000	0.000

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