FMO DATABASE

FMODB ID: KG2M3

Calculation Name: 4OB4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4OB4

Chain ID: A

ChEMBL ID:

UniProt ID: Q7AKQ8

Base Structure: X-ray

Registration Date: 2023-09-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	69
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-412056.529374
FMO2-HF: Nuclear repulsion	385852.778431
FMO2-HF: Total energy	-26203.750943
FMO2-MP2: Total energy	-26282.540128

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:3:SER)

Summations of interaction energy for fragment #1(A:3:SER)

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.
2.694	4.965	0.058	-0.782	-1.547	0.001

Interaction energy analysis for fragmet #1(A:3:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.040 / q_NPA : 0.001

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	5	TYR	0	0.006	-0.005	3.556	-1.232	0.075	-0.004	-0.544	-0.760	0.001
4	A	6	ALA	0	0.021	0.005	3.131	0.252	0.757	0.059	-0.132	-0.431	0.000
5	A	7	LYS	1	0.861	0.936	3.515	1.943	2.350	0.004	-0.105	-0.306	0.000
6	A	8	GLN	0	-0.022	-0.027	6.221	0.710	0.710	0.000	0.000	0.000	0.000
7	A	9	LEU	0	-0.005	0.001	8.032	0.259	0.259	0.000	0.000	0.000	0.000
8	A	10	GLY	0	0.001	0.004	8.548	0.215	0.215	0.000	0.000	0.000	0.000
9	A	11	ALA	0	-0.019	-0.023	10.271	0.168	0.168	0.000	0.000	0.000	0.000
10	A	12	LYS	1	0.851	0.909	12.333	0.465	0.465	0.000	0.000	0.000	0.000
11	A	13	LEU	0	-0.014	-0.009	11.771	0.075	0.075	0.000	0.000	0.000	0.000
12	A	14	ARG	1	0.879	0.949	12.218	0.441	0.441	0.000	0.000	0.000	0.000
13	A	15	ALA	0	0.023	0.028	16.332	0.046	0.046	0.000	0.000	0.000	0.000
14	A	16	ILE	0	0.014	0.019	17.888	0.030	0.030	0.000	0.000	0.000	0.000
15	A	17	ARG	1	0.763	0.849	17.884	0.210	0.210	0.000	0.000	0.000	0.000
16	A	18	THR	0	-0.083	-0.071	20.107	0.022	0.022	0.000	0.000	0.000	0.000
17	A	19	GLN	0	-0.021	-0.012	21.260	0.028	0.028	0.000	0.000	0.000	0.000
18	A	20	GLN	0	-0.026	-0.011	24.009	0.018	0.018	0.000	0.000	0.000	0.000
19	A	21	GLY	0	0.010	0.003	25.897	0.009	0.009	0.000	0.000	0.000	0.000
20	A	22	LEU	0	-0.022	0.010	23.996	0.006	0.006	0.000	0.000	0.000	0.000
21	A	23	SER	0	0.055	0.030	23.200	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	24	LEU	0	-0.015	-0.025	17.298	0.000	0.000	0.000	0.000	0.000	0.000
23	A	25	HIS	0	-0.034	-0.016	21.351	0.002	0.002	0.000	0.000	0.000	0.000
24	A	26	GLY	0	0.066	0.035	24.678	0.004	0.004	0.000	0.000	0.000	0.000
25	A	27	VAL	0	-0.019	-0.008	20.707	0.001	0.001	0.000	0.000	0.000	0.000
26	A	28	GLU	-1	-0.816	-0.896	23.549	-0.037	-0.037	0.000	0.000	0.000	0.000
27	A	29	GLU	-1	-0.851	-0.929	24.838	-0.045	-0.045	0.000	0.000	0.000	0.000
28	A	30	LYS	1	0.862	0.946	25.358	0.106	0.106	0.000	0.000	0.000	0.000
29	A	31	SER	0	-0.085	-0.048	24.929	0.002	0.002	0.000	0.000	0.000	0.000
30	A	32	GLN	0	0.019	0.011	27.017	0.004	0.004	0.000	0.000	0.000	0.000
31	A	33	GLY	0	0.042	0.028	26.369	0.006	0.006	0.000	0.000	0.000	0.000
32	A	34	ARG	1	0.856	0.924	23.090	0.083	0.083	0.000	0.000	0.000	0.000
33	A	35	TRP	0	-0.055	-0.037	18.784	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	36	LYS	1	0.881	0.938	20.259	0.026	0.026	0.000	0.000	0.000	0.000
35	A	37	ALA	0	0.082	0.036	19.205	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	38	VAL	0	0.007	-0.002	17.302	-0.017	-0.017	0.000	0.000	0.000	0.000
37	A	39	VAL	0	-0.048	-0.012	15.387	0.002	0.002	0.000	0.000	0.000	0.000
38	A	40	VAL	0	0.068	0.044	14.310	-0.029	-0.029	0.000	0.000	0.000	0.000
39	A	41	GLY	0	0.045	0.022	14.188	-0.051	-0.051	0.000	0.000	0.000	0.000
40	A	42	SER	0	-0.098	-0.069	11.581	-0.023	-0.023	0.000	0.000	0.000	0.000
41	A	43	TYR	0	0.019	-0.005	9.858	-0.031	-0.031	0.000	0.000	0.000	0.000
42	A	44	GLU	-1	-0.763	-0.855	9.780	-0.409	-0.409	0.000	0.000	0.000	0.000
43	A	45	ARG	1	0.812	0.901	9.492	0.027	0.027	0.000	0.000	0.000	0.000
44	A	46	GLY	0	0.062	0.033	6.015	-0.213	-0.213	0.000	0.000	0.000	0.000
45	A	47	ASP	-1	-0.868	-0.921	5.093	-0.129	-0.077	-0.001	-0.001	-0.050	0.000
46	A	48	ARG	1	0.913	0.966	7.545	0.265	0.265	0.000	0.000	0.000	0.000
47	A	49	ALA	0	0.026	0.014	7.472	-0.197	-0.197	0.000	0.000	0.000	0.000
48	A	50	VAL	0	0.022	0.015	8.406	0.090	0.090	0.000	0.000	0.000	0.000
49	A	51	THR	0	-0.002	-0.001	11.181	-0.037	-0.037	0.000	0.000	0.000	0.000
50	A	52	VAL	0	0.073	0.020	13.277	-0.012	-0.012	0.000	0.000	0.000	0.000
51	A	53	GLN	0	0.008	0.004	15.017	0.005	0.005	0.000	0.000	0.000	0.000
52	A	54	ARG	1	0.870	0.928	15.604	0.086	0.086	0.000	0.000	0.000	0.000
53	A	55	LEU	0	0.031	0.011	12.557	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	56	ALA	0	0.036	0.016	16.026	0.001	0.001	0.000	0.000	0.000	0.000
55	A	57	GLU	-1	-0.808	-0.881	19.407	-0.085	-0.085	0.000	0.000	0.000	0.000
56	A	58	LEU	0	-0.040	-0.021	15.781	0.008	0.008	0.000	0.000	0.000	0.000
57	A	59	ALA	0	-0.005	0.004	19.112	0.003	0.003	0.000	0.000	0.000	0.000
58	A	60	ASP	-1	-0.864	-0.925	20.627	-0.101	-0.101	0.000	0.000	0.000	0.000
59	A	61	PHE	0	-0.065	-0.037	22.019	0.010	0.010	0.000	0.000	0.000	0.000
60	A	62	TYR	0	-0.054	-0.040	18.016	0.013	0.013	0.000	0.000	0.000	0.000
61	A	63	GLY	0	0.042	0.043	23.478	0.005	0.005	0.000	0.000	0.000	0.000
62	A	64	VAL	0	-0.008	-0.005	20.504	0.002	0.002	0.000	0.000	0.000	0.000
63	A	65	PRO	0	0.054	0.022	21.720	0.000	0.000	0.000	0.000	0.000	0.000
64	A	66	VAL	0	0.026	0.007	17.023	-0.020	-0.020	0.000	0.000	0.000	0.000
65	A	67	GLN	0	-0.011	-0.025	16.932	-0.029	-0.029	0.000	0.000	0.000	0.000
66	A	68	GLU	-1	-0.881	-0.931	16.885	-0.210	-0.210	0.000	0.000	0.000	0.000
67	A	69	LEU	0	-0.001	-0.006	14.842	-0.030	-0.030	0.000	0.000	0.000	0.000
68	A	70	LEU	0	-0.001	0.008	11.998	-0.088	-0.088	0.000	0.000	0.000	0.000
69	A	71	PRO	0	-0.021	0.028	8.720	0.102	0.102	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:3:SER)