FMO DATABASE

FMODB ID: 743ZK

Calculation Name: 2OBK-F-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2OBK

Chain ID: F

ChEMBL ID:

UniProt ID: Q4KGC5

Base Structure: X-ray

Registration Date: 2025-10-06

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	85
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-592209.40523
FMO2-HF: Nuclear repulsion	558126.474733
FMO2-HF: Total energy	-34082.930497
FMO2-MP2: Total energy	-34182.226016

3D Structure Molmil

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(F:4:ARG)

Summations of interaction energy for fragment #1(F:4: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.
-338.772	-341.638	22.418	-10.57	-8.98	-0.127

Interaction energy analysis for fragmet #1(F:4:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.696 / q_NPA : 1.822

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	F	6	PRO	0	0.041	0.039	2.604	-5.484	-3.359	0.128	-0.696	-1.558	-0.001
4	F	7	GLU	-1	-0.843	-0.898	3.936	-56.410	-56.171	0.003	-0.042	-0.199	0.000
51	F	55	ASP	-1	-0.725	-0.860	1.743	-170.756	-176.040	22.288	-9.830	-7.173	-0.126
52	F	56	GLY	0	-0.026	-0.002	4.829	0.512	0.566	-0.001	-0.002	-0.050	0.000
5	F	8	VAL	0	0.004	0.002	6.996	0.038	0.038	0.000	0.000	0.000	0.000
6	F	9	ILE	0	-0.024	-0.011	9.627	1.928	1.928	0.000	0.000	0.000	0.000
7	F	10	ILE	0	-0.002	0.008	12.851	0.705	0.705	0.000	0.000	0.000	0.000
8	F	11	THR	0	-0.010	-0.018	16.210	0.835	0.835	0.000	0.000	0.000	0.000
9	F	12	TYR	0	-0.011	-0.016	18.393	1.543	1.543	0.000	0.000	0.000	0.000
10	F	13	CYS	0	-0.124	-0.028	21.992	1.247	1.247	0.000	0.000	0.000	0.000
11	F	14	THR	0	0.026	0.003	25.584	0.573	0.573	0.000	0.000	0.000	0.000
12	F	15	GLN	0	0.054	0.011	27.364	0.606	0.606	0.000	0.000	0.000	0.000
13	F	17	GLN	0	0.025	0.019	29.864	-0.025	-0.025	0.000	0.000	0.000	0.000
14	F	18	TRP	0	-0.051	-0.038	24.847	-0.267	-0.267	0.000	0.000	0.000	0.000
15	F	19	LEU	0	0.066	0.039	23.515	-0.796	-0.796	0.000	0.000	0.000	0.000
16	F	20	LEU	0	0.037	0.017	24.125	-0.868	-0.868	0.000	0.000	0.000	0.000
17	F	21	ARG	1	0.934	0.977	23.762	21.566	21.566	0.000	0.000	0.000	0.000
18	F	22	ALA	0	0.022	0.011	20.294	-0.857	-0.857	0.000	0.000	0.000	0.000
19	F	23	ALA	0	0.021	0.006	19.693	-1.451	-1.451	0.000	0.000	0.000	0.000
20	F	24	TRP	0	-0.013	-0.007	20.863	-0.910	-0.910	0.000	0.000	0.000	0.000
21	F	25	LEU	0	0.022	0.001	18.160	-0.804	-0.804	0.000	0.000	0.000	0.000
22	F	26	ALA	0	0.020	0.006	16.231	-1.633	-1.633	0.000	0.000	0.000	0.000
23	F	27	GLN	0	-0.017	-0.015	16.757	-1.072	-1.072	0.000	0.000	0.000	0.000
24	F	28	GLU	-1	-0.836	-0.905	19.035	-27.708	-27.708	0.000	0.000	0.000	0.000
25	F	29	LEU	0	0.001	0.007	12.580	-0.439	-0.439	0.000	0.000	0.000	0.000
26	F	30	LEU	0	0.014	-0.005	13.803	-1.398	-1.398	0.000	0.000	0.000	0.000
27	F	31	SER	0	-0.096	-0.046	15.918	0.135	0.135	0.000	0.000	0.000	0.000
28	F	32	THR	0	-0.032	-0.022	15.292	1.724	1.724	0.000	0.000	0.000	0.000
29	F	33	PHE	0	0.006	0.012	11.089	-0.607	-0.607	0.000	0.000	0.000	0.000
30	F	34	SER	0	-0.007	-0.004	11.914	-3.461	-3.461	0.000	0.000	0.000	0.000
31	F	35	ASP	-1	-0.891	-0.938	11.708	-43.798	-43.798	0.000	0.000	0.000	0.000
32	F	36	ASP	-1	-0.848	-0.918	8.628	-56.138	-56.138	0.000	0.000	0.000	0.000
33	F	37	LEU	0	-0.020	-0.026	7.337	-10.622	-10.622	0.000	0.000	0.000	0.000
34	F	38	GLY	0	-0.057	-0.031	6.277	1.981	1.981	0.000	0.000	0.000	0.000
35	F	39	LYS	1	0.828	0.885	7.210	64.964	64.964	0.000	0.000	0.000	0.000
36	F	40	VAL	0	0.025	0.023	10.138	-2.181	-2.181	0.000	0.000	0.000	0.000
37	F	41	SER	0	-0.023	-0.006	12.548	2.683	2.683	0.000	0.000	0.000	0.000
38	F	42	LEU	0	-0.010	-0.006	14.908	0.602	0.602	0.000	0.000	0.000	0.000
39	F	43	GLU	-1	-0.852	-0.916	17.023	-33.757	-33.757	0.000	0.000	0.000	0.000
40	F	44	PRO	0	-0.051	-0.010	19.201	0.814	0.814	0.000	0.000	0.000	0.000
41	F	45	ALA	0	0.072	0.029	21.710	0.041	0.041	0.000	0.000	0.000	0.000
42	F	46	THR	0	0.006	-0.013	23.761	0.794	0.794	0.000	0.000	0.000	0.000
43	F	47	GLY	0	0.036	0.012	25.786	-0.530	-0.530	0.000	0.000	0.000	0.000
44	F	48	GLY	0	0.024	0.004	27.390	0.088	0.088	0.000	0.000	0.000	0.000
45	F	49	ALA	0	0.004	0.008	21.811	-0.118	-0.118	0.000	0.000	0.000	0.000
46	F	50	PHE	0	0.001	-0.022	19.977	0.393	0.393	0.000	0.000	0.000	0.000
47	F	51	ARG	1	0.903	0.951	13.769	36.131	36.131	0.000	0.000	0.000	0.000
48	F	52	ILE	0	0.013	0.014	12.910	-0.209	-0.209	0.000	0.000	0.000	0.000
49	F	53	THR	0	-0.058	-0.023	10.025	-0.284	-0.284	0.000	0.000	0.000	0.000
50	F	54	CYS	0	0.039	0.018	6.456	-1.894	-1.894	0.000	0.000	0.000	0.000
53	F	57	VAL	0	0.000	0.009	6.057	6.844	6.844	0.000	0.000	0.000	0.000
54	F	58	GLN	0	-0.010	-0.003	8.551	0.141	0.141	0.000	0.000	0.000	0.000
55	F	59	ILE	0	0.028	0.015	10.449	0.793	0.793	0.000	0.000	0.000	0.000
56	F	60	TRP	0	0.005	-0.012	13.252	1.694	1.694	0.000	0.000	0.000	0.000
57	F	61	GLU	-1	-0.856	-0.942	16.628	-26.509	-26.509	0.000	0.000	0.000	0.000
58	F	62	ARG	1	0.858	0.957	19.275	23.013	23.013	0.000	0.000	0.000	0.000
59	F	63	LYS	1	0.856	0.914	22.949	23.611	23.611	0.000	0.000	0.000	0.000
60	F	64	ALA	0	-0.008	0.004	20.519	0.732	0.732	0.000	0.000	0.000	0.000
61	F	65	ASP	-1	-0.770	-0.877	18.919	-28.714	-28.714	0.000	0.000	0.000	0.000
62	F	66	GLY	0	0.005	0.018	22.356	0.447	0.447	0.000	0.000	0.000	0.000
63	F	67	GLY	0	-0.014	-0.014	24.332	0.860	0.860	0.000	0.000	0.000	0.000
64	F	68	PHE	0	-0.044	-0.027	22.673	-0.653	-0.653	0.000	0.000	0.000	0.000
65	F	69	PRO	0	0.009	0.027	18.647	0.805	0.805	0.000	0.000	0.000	0.000
66	F	70	GLU	-1	-0.804	-0.911	21.451	-22.874	-22.874	0.000	0.000	0.000	0.000
67	F	71	ALA	0	0.028	0.008	20.209	-1.168	-1.168	0.000	0.000	0.000	0.000
68	F	72	LYS	1	0.907	0.954	19.143	22.140	22.140	0.000	0.000	0.000	0.000
69	F	73	VAL	0	0.021	0.022	18.932	-1.118	-1.118	0.000	0.000	0.000	0.000
70	F	74	LEU	0	-0.006	-0.013	14.654	-1.284	-1.284	0.000	0.000	0.000	0.000
71	F	75	LYS	1	0.902	0.951	14.547	27.758	27.758	0.000	0.000	0.000	0.000
72	F	76	GLN	0	0.006	0.005	14.403	-0.978	-0.978	0.000	0.000	0.000	0.000
73	F	77	ARG	1	0.829	0.888	13.725	29.251	29.251	0.000	0.000	0.000	0.000
74	F	78	VAL	0	-0.008	-0.010	9.212	-2.830	-2.830	0.000	0.000	0.000	0.000
75	F	79	ARG	1	0.867	0.922	9.507	30.060	30.060	0.000	0.000	0.000	0.000
76	F	80	ASP	-1	-0.875	-0.931	10.693	-38.289	-38.289	0.000	0.000	0.000	0.000
77	F	81	GLN	0	-0.110	-0.050	6.796	-4.520	-4.520	0.000	0.000	0.000	0.000
78	F	82	ILE	0	-0.064	-0.046	5.009	-7.051	-7.051	0.000	0.000	0.000	0.000
79	F	83	ASP	-1	-0.839	-0.902	6.759	-48.894	-48.894	0.000	0.000	0.000	0.000
80	F	84	PRO	0	0.006	-0.004	9.736	3.677	3.677	0.000	0.000	0.000	0.000
81	F	85	GLU	-1	-0.967	-0.982	12.596	-34.020	-34.020	0.000	0.000	0.000	0.000
82	F	86	ARG	1	0.768	0.878	12.090	45.179	45.179	0.000	0.000	0.000	0.000
83	F	87	ASP	-1	-0.879	-0.946	15.898	-26.806	-26.806	0.000	0.000	0.000	0.000
84	F	88	LEU	0	-0.125	-0.078	15.496	-1.072	-1.072	0.000	0.000	0.000	0.000
85	F	89	GLY	-1	-0.959	-0.949	19.412	-24.423	-24.423	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(F:4:ARG)