FMO DATABASE

FMODB ID: 898RY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-310613.363376
FMO2-HF: Nuclear repulsion	285631.380615
FMO2-HF: Total energy	-24981.982762
FMO2-MP2: Total energy	-25053.468313

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.
-13.982	-8.604	13.157	-6.961	-11.573	-0.041

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 : 0.014 / q_NPA : -0.015

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	0.013	0.010	3.728	-0.217	1.390	-0.005	-0.627	-0.975	0.003
4	A	4	THR	0	0.010	0.005	6.126	-0.026	-0.026	0.000	0.000	0.000	0.000
5	A	5	VAL	0	0.002	0.008	9.947	0.105	0.105	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.861	0.920	12.299	0.138	0.138	0.000	0.000	0.000	0.000
7	A	7	MET	0	-0.039	-0.017	15.447	0.012	0.012	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.007	-0.016	18.424	0.011	0.011	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.844	-0.941	21.615	-0.138	-0.138	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.012	-0.002	23.730	0.003	0.003	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.868	0.950	19.825	0.204	0.204	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.004	-0.027	22.718	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.809	-0.904	20.625	-0.323	-0.323	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.831	-0.911	19.651	-0.284	-0.284	0.000	0.000	0.000	0.000
15	A	15	GLN	0	0.006	0.005	19.293	-0.027	-0.027	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.840	0.917	16.445	0.219	0.219	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.874	0.927	15.000	0.259	0.259	0.000	0.000	0.000	0.000
18	A	18	ASN	0	0.040	0.021	14.833	-0.056	-0.056	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.034	-0.012	12.616	-0.032	-0.032	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.034	0.011	9.941	-0.070	-0.070	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.842	-0.883	9.791	-0.694	-0.694	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.834	0.884	10.701	0.368	0.368	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.034	-0.010	6.900	0.006	0.006	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.013	-0.028	5.936	-0.300	-0.300	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.822	-0.900	6.513	-1.092	-1.092	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.030	0.016	8.813	0.007	0.007	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.010	0.011	2.407	-0.411	-0.194	1.474	-0.423	-1.268	-0.001
28	A	28	LYS	1	0.797	0.896	4.803	0.673	0.819	-0.001	-0.008	-0.135	0.000
29	A	29	GLU	-1	-0.958	-0.978	6.009	-0.312	-0.312	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.094	-0.069	7.593	0.150	0.150	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.082	-0.062	3.364	-1.057	-0.127	0.039	-0.423	-0.546	-0.003
32	A	32	GLY	0	-0.006	0.010	5.682	0.268	0.268	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.060	-0.020	2.514	-0.258	-0.306	2.519	-0.882	-1.590	0.000
34	A	34	SER	0	-0.019	-0.049	4.302	-0.240	-0.157	-0.001	-0.028	-0.054	0.000
35	A	35	GLU	-1	-0.823	-0.908	4.379	-1.684	-1.551	-0.001	-0.013	-0.119	0.000
36	A	36	GLU	-1	-0.801	-0.853	5.927	-1.131	-1.131	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.770	0.848	3.158	0.297	1.231	0.124	-0.303	-0.755	0.000
38	A	38	ILE	0	-0.023	0.027	1.954	-9.960	-9.235	8.986	-4.180	-5.531	-0.040
39	A	39	VAL	0	-0.030	-0.012	3.554	1.668	2.319	0.023	-0.074	-0.600	0.000
40	A	40	VAL	0	0.008	0.002	5.640	-0.062	-0.062	0.000	0.000	0.000	0.000
41	A	41	PHE	0	-0.011	-0.003	7.859	0.212	0.212	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.001	-0.011	11.017	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.860	-0.921	14.017	-0.098	-0.098	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.820	-0.904	16.794	-0.216	-0.216	0.000	0.000	0.000	0.000
45	A	45	MET	0	-0.043	-0.005	19.527	0.030	0.030	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.929	0.951	22.524	0.063	0.063	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.930	0.959	26.324	0.082	0.082	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.830	-0.887	28.200	-0.050	-0.050	0.000	0.000	0.000	0.000
49	A	49	HIS	0	-0.081	-0.049	25.913	0.008	0.008	0.000	0.000	0.000	0.000
50	A	50	TYR	0	0.062	0.029	21.510	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.005	-0.007	25.467	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	VAL	0	0.018	0.010	25.194	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.014	-0.009	27.727	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.026	0.026	30.158	0.002	0.002	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.866	0.939	31.265	0.029	0.029	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.881	0.904	29.688	0.032	0.032	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.052	0.011	26.268	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.063	-0.054	30.152	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.830	-0.844	32.698	-0.034	-0.034	0.000	0.000	0.000	0.000
60	A	60	MET	0	-0.014	-0.013	31.173	0.005	0.005	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.967	-0.973	33.955	-0.057	-0.057	0.000	0.000	0.000	0.000

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