FMO DATABASE

FMODB ID: 2N9JR

Calculation Name: 4OWT-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4OWT

Chain ID: B

ChEMBL ID:

UniProt ID: Q68E01

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptH
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	76
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-474177.033222
FMO2-HF: Nuclear repulsion	444456.013972
FMO2-HF: Total energy	-29721.01925
FMO2-MP2: Total energy	-29807.109955

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(B:5:THR)

Summations of interaction energy for fragment #1(B:5:THR)

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.
-11.122	-6.472	0.661	-2.169	-3.144	-0.007

Interaction energy analysis for fragmet #1(B:5:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.009

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	B	7	VAL	0	0.012	0.005	3.687	-1.814	0.107	-0.022	-1.009	-0.891	0.000
4	B	8	LYS	1	0.932	0.970	6.413	2.940	2.940	0.000	0.000	0.000	0.000
5	B	9	ASP	-1	-0.908	-0.952	3.075	-9.026	-7.372	0.116	-0.902	-0.868	-0.007
6	B	10	ILE	0	-0.098	-0.029	5.226	1.164	1.275	-0.001	-0.002	-0.108	0.000
7	B	19	LEU	0	-0.010	-0.018	2.703	-1.133	-0.162	0.555	-0.431	-1.096	0.000
8	B	20	ILE	0	-0.020	0.002	3.446	1.165	1.158	0.013	0.175	-0.181	0.000
9	B	21	PHE	0	-0.004	0.000	6.153	-0.562	-0.562	0.000	0.000	0.000	0.000
10	B	22	ILE	0	0.030	0.004	9.134	0.253	0.253	0.000	0.000	0.000	0.000
11	B	23	VAL	0	-0.046	-0.026	12.881	-0.098	-0.098	0.000	0.000	0.000	0.000
12	B	24	LEU	0	-0.017	-0.001	15.527	0.057	0.057	0.000	0.000	0.000	0.000
13	B	25	GLU	-1	-0.921	-0.972	18.024	-0.423	-0.423	0.000	0.000	0.000	0.000
14	B	26	THR	0	-0.003	-0.021	19.425	-0.030	-0.030	0.000	0.000	0.000	0.000
15	B	27	GLY	0	-0.029	-0.015	21.883	0.045	0.045	0.000	0.000	0.000	0.000
16	B	38	VAL	0	-0.036	-0.020	26.018	-0.003	-0.003	0.000	0.000	0.000	0.000
17	B	39	ARG	1	0.932	0.966	21.730	0.270	0.270	0.000	0.000	0.000	0.000
18	B	40	THR	0	0.013	0.022	19.050	-0.007	-0.007	0.000	0.000	0.000	0.000
19	B	41	CYS	0	0.023	0.032	17.017	0.047	0.047	0.000	0.000	0.000	0.000
20	B	42	LYS	1	0.949	1.005	16.237	0.695	0.695	0.000	0.000	0.000	0.000
21	B	43	VAL	0	0.015	0.024	11.222	0.065	0.065	0.000	0.000	0.000	0.000
22	B	44	ALA	0	0.034	0.006	11.951	-0.088	-0.088	0.000	0.000	0.000	0.000
23	B	45	ASP	-1	-0.665	-0.819	7.015	-4.002	-4.002	0.000	0.000	0.000	0.000
24	B	46	LYS	1	0.935	0.955	8.848	1.513	1.513	0.000	0.000	0.000	0.000
25	B	47	THR	0	-0.139	-0.092	7.663	0.036	0.036	0.000	0.000	0.000	0.000
26	B	48	GLY	0	0.063	0.050	10.622	0.096	0.096	0.000	0.000	0.000	0.000
27	B	49	SER	0	-0.018	-0.017	11.752	-0.134	-0.134	0.000	0.000	0.000	0.000
28	B	50	ILE	0	0.009	0.001	9.817	-0.051	-0.051	0.000	0.000	0.000	0.000
29	B	51	ASN	0	-0.004	0.034	13.107	0.091	0.091	0.000	0.000	0.000	0.000
30	B	52	ILE	0	0.027	0.008	11.233	-0.084	-0.084	0.000	0.000	0.000	0.000
31	B	53	SER	0	-0.044	-0.010	14.460	0.084	0.084	0.000	0.000	0.000	0.000
32	B	54	VAL	0	0.015	0.015	15.772	0.021	0.021	0.000	0.000	0.000	0.000
33	B	55	TRP	0	0.012	-0.027	18.214	0.014	0.014	0.000	0.000	0.000	0.000
34	B	56	ASP	-1	-0.840	-0.906	21.455	-0.075	-0.075	0.000	0.000	0.000	0.000
35	B	57	ASP	-1	-0.918	-0.971	24.105	-0.118	-0.118	0.000	0.000	0.000	0.000
36	B	58	VAL	0	0.023	0.003	17.493	-0.014	-0.014	0.000	0.000	0.000	0.000
37	B	59	GLY	0	-0.010	-0.025	20.371	-0.035	-0.035	0.000	0.000	0.000	0.000
38	B	60	ASN	0	-0.119	-0.063	21.526	-0.027	-0.027	0.000	0.000	0.000	0.000
39	B	61	LEU	0	-0.011	0.008	20.976	0.004	0.004	0.000	0.000	0.000	0.000
40	B	62	ILE	0	-0.063	-0.025	15.762	-0.019	-0.019	0.000	0.000	0.000	0.000
41	B	63	GLN	0	-0.012	-0.008	19.307	0.002	0.002	0.000	0.000	0.000	0.000
42	B	64	PRO	0	0.000	-0.003	18.891	-0.044	-0.044	0.000	0.000	0.000	0.000
43	B	65	GLY	0	0.013	0.015	18.178	0.043	0.043	0.000	0.000	0.000	0.000
44	B	66	ASP	-1	-0.789	-0.896	16.109	-0.328	-0.328	0.000	0.000	0.000	0.000
45	B	67	ILE	0	-0.032	-0.015	11.208	-0.120	-0.120	0.000	0.000	0.000	0.000
46	B	68	ILE	0	-0.006	-0.002	10.920	0.136	0.136	0.000	0.000	0.000	0.000
47	B	69	ARG	1	0.940	0.965	6.889	-0.465	-0.465	0.000	0.000	0.000	0.000
48	B	70	LEU	0	-0.021	-0.018	5.687	0.173	0.173	0.000	0.000	0.000	0.000
49	B	82	LEU	0	0.003	-0.001	11.711	0.057	0.057	0.000	0.000	0.000	0.000
50	B	83	THR	0	-0.068	-0.042	14.661	0.024	0.024	0.000	0.000	0.000	0.000
51	B	84	LEU	0	0.012	0.023	8.143	0.023	0.023	0.000	0.000	0.000	0.000
52	B	85	TYR	0	0.056	0.002	11.565	0.090	0.090	0.000	0.000	0.000	0.000
53	B	86	THR	0	0.018	0.015	11.377	-0.068	-0.068	0.000	0.000	0.000	0.000
54	B	87	GLY	0	0.015	0.018	11.504	0.052	0.052	0.000	0.000	0.000	0.000
55	B	88	ARG	1	0.892	0.913	6.052	-0.862	-0.862	0.000	0.000	0.000	0.000
56	B	89	GLY	0	0.037	0.032	12.827	0.098	0.098	0.000	0.000	0.000	0.000
57	B	90	GLY	0	-0.013	0.015	10.548	0.061	0.061	0.000	0.000	0.000	0.000
58	B	91	ASP	-1	-0.907	-0.971	11.469	0.109	0.109	0.000	0.000	0.000	0.000
59	B	92	LEU	0	-0.017	-0.008	11.340	-0.066	-0.066	0.000	0.000	0.000	0.000
60	B	93	GLN	0	-0.004	0.003	11.881	0.082	0.082	0.000	0.000	0.000	0.000
61	B	94	LYS	1	0.885	0.948	12.383	0.161	0.161	0.000	0.000	0.000	0.000
62	B	95	ILE	0	-0.070	-0.038	9.850	0.080	0.080	0.000	0.000	0.000	0.000
63	B	96	GLY	0	0.007	0.002	14.076	0.036	0.036	0.000	0.000	0.000	0.000
64	B	97	GLU	-1	-0.862	-0.936	16.168	-0.278	-0.278	0.000	0.000	0.000	0.000
65	B	98	PHE	0	0.008	0.017	17.585	0.025	0.025	0.000	0.000	0.000	0.000
66	B	99	CYS	0	-0.063	-0.035	17.672	-0.035	-0.035	0.000	0.000	0.000	0.000
67	B	100	MET	0	-0.051	-0.018	8.907	0.034	0.034	0.000	0.000	0.000	0.000
68	B	101	VAL	0	-0.011	0.000	14.315	0.007	0.007	0.000	0.000	0.000	0.000
69	B	102	TYR	0	-0.078	-0.040	13.028	-0.181	-0.181	0.000	0.000	0.000	0.000
70	B	103	SER	0	0.003	-0.004	13.974	0.203	0.203	0.000	0.000	0.000	0.000
71	B	104	GLU	-1	-0.858	-0.940	14.886	-0.798	-0.798	0.000	0.000	0.000	0.000
72	B	105	VAL	0	-0.080	-0.002	16.790	-0.012	-0.012	0.000	0.000	0.000	0.000
73	B	106	PRO	0	0.048	-0.009	13.278	-0.047	-0.047	0.000	0.000	0.000	0.000
74	B	107	ASN	0	0.027	0.004	14.156	-0.198	-0.198	0.000	0.000	0.000	0.000
75	B	108	PHE	0	-0.032	0.007	11.155	0.067	0.067	0.000	0.000	0.000	0.000
76	B	109	SER	0	-0.024	-0.047	13.746	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:5:THR)