FMO DATABASE

FMODB ID: 6YKNZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-474379.141458
FMO2-HF: Nuclear repulsion	444657.770099
FMO2-HF: Total energy	-29721.371359
FMO2-MP2: Total energy	-29807.450522

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.
-4.703	-0.118	0.961	-2.229	-3.316	-0.012

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 : -0.041 / q_NPA : -0.035

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	B	7	VAL	0	0.020	0.003	3.804	2.143	3.678	-0.020	-0.717	-0.797	0.000
4	B	8	LYS	1	0.919	0.964	6.506	2.338	2.338	0.000	0.000	0.000	0.000
5	B	9	ASP	-1	-0.897	-0.950	2.772	-5.821	-3.809	0.361	-1.226	-1.147	-0.013
6	B	10	ILE	0	-0.088	-0.021	5.804	0.369	0.369	0.000	0.000	0.000	0.000
7	B	19	LEU	0	-0.010	-0.019	2.670	-1.395	-0.374	0.609	-0.442	-1.188	0.001
8	B	20	ILE	0	-0.024	-0.001	3.477	0.895	0.912	0.011	0.156	-0.184	0.000
9	B	21	PHE	0	0.003	0.006	6.093	-0.447	-0.447	0.000	0.000	0.000	0.000
10	B	22	ILE	0	0.033	0.004	9.074	0.146	0.146	0.000	0.000	0.000	0.000
11	B	23	VAL	0	-0.044	-0.023	12.815	-0.005	-0.005	0.000	0.000	0.000	0.000
12	B	24	LEU	0	-0.022	0.000	15.489	0.010	0.010	0.000	0.000	0.000	0.000
13	B	25	GLU	-1	-0.910	-0.966	17.978	-0.131	-0.131	0.000	0.000	0.000	0.000
14	B	26	THR	0	-0.030	-0.034	19.417	0.003	0.003	0.000	0.000	0.000	0.000
15	B	27	GLY	0	-0.015	-0.009	21.882	0.010	0.010	0.000	0.000	0.000	0.000
16	B	38	VAL	0	-0.038	-0.026	26.041	0.004	0.004	0.000	0.000	0.000	0.000
17	B	39	ARG	1	0.922	0.955	21.820	-0.001	-0.001	0.000	0.000	0.000	0.000
18	B	40	THR	0	-0.005	0.019	19.166	0.015	0.015	0.000	0.000	0.000	0.000
19	B	41	CYS	0	0.027	0.029	17.133	-0.008	-0.008	0.000	0.000	0.000	0.000
20	B	42	LYS	1	0.881	0.962	16.256	0.277	0.277	0.000	0.000	0.000	0.000
21	B	43	VAL	0	0.018	0.018	11.283	-0.017	-0.017	0.000	0.000	0.000	0.000
22	B	44	ALA	0	0.044	0.012	11.970	0.023	0.023	0.000	0.000	0.000	0.000
23	B	45	ASP	-1	-0.684	-0.823	6.974	-2.676	-2.676	0.000	0.000	0.000	0.000
24	B	46	LYS	1	0.938	0.958	8.888	1.770	1.770	0.000	0.000	0.000	0.000
25	B	47	THR	0	-0.126	-0.092	7.527	0.109	0.109	0.000	0.000	0.000	0.000
26	B	48	GLY	0	0.056	0.049	10.534	0.152	0.152	0.000	0.000	0.000	0.000
27	B	49	SER	0	-0.024	-0.024	11.773	-0.074	-0.074	0.000	0.000	0.000	0.000
28	B	50	ILE	0	-0.015	-0.007	9.758	0.048	0.048	0.000	0.000	0.000	0.000
29	B	51	ASN	0	0.017	0.034	13.197	-0.024	-0.024	0.000	0.000	0.000	0.000
30	B	52	ILE	0	0.019	0.006	11.311	0.059	0.059	0.000	0.000	0.000	0.000
31	B	53	SER	0	-0.053	-0.014	14.468	-0.026	-0.026	0.000	0.000	0.000	0.000
32	B	54	VAL	0	0.009	0.007	15.752	0.038	0.038	0.000	0.000	0.000	0.000
33	B	55	TRP	0	0.006	-0.027	18.225	-0.019	-0.019	0.000	0.000	0.000	0.000
34	B	56	ASP	-1	-0.867	-0.922	21.518	0.094	0.094	0.000	0.000	0.000	0.000
35	B	57	ASP	-1	-0.859	-0.937	24.172	0.020	0.020	0.000	0.000	0.000	0.000
36	B	58	VAL	0	0.020	0.005	17.520	-0.014	-0.014	0.000	0.000	0.000	0.000
37	B	59	GLY	0	-0.025	-0.018	20.399	-0.022	-0.022	0.000	0.000	0.000	0.000
38	B	60	ASN	0	-0.069	-0.040	21.565	-0.021	-0.021	0.000	0.000	0.000	0.000
39	B	61	LEU	0	-0.024	-0.005	21.012	-0.010	-0.010	0.000	0.000	0.000	0.000
40	B	62	ILE	0	-0.048	-0.019	15.885	-0.020	-0.020	0.000	0.000	0.000	0.000
41	B	63	GLN	0	-0.025	-0.008	19.250	0.003	0.003	0.000	0.000	0.000	0.000
42	B	64	PRO	0	-0.004	-0.008	18.856	-0.027	-0.027	0.000	0.000	0.000	0.000
43	B	65	GLY	0	0.008	0.010	18.128	0.012	0.012	0.000	0.000	0.000	0.000
44	B	66	ASP	-1	-0.772	-0.872	15.936	-0.176	-0.176	0.000	0.000	0.000	0.000
45	B	67	ILE	0	-0.037	-0.021	11.119	-0.061	-0.061	0.000	0.000	0.000	0.000
46	B	68	ILE	0	-0.012	-0.006	10.859	0.079	0.079	0.000	0.000	0.000	0.000
47	B	69	ARG	1	0.937	0.964	6.899	-0.213	-0.213	0.000	0.000	0.000	0.000
48	B	70	LEU	0	-0.016	-0.014	5.523	0.162	0.162	0.000	0.000	0.000	0.000
49	B	82	LEU	0	0.033	0.027	12.671	0.004	0.004	0.000	0.000	0.000	0.000
50	B	83	THR	0	-0.094	-0.070	14.839	-0.067	-0.067	0.000	0.000	0.000	0.000
51	B	84	LEU	0	-0.003	0.018	8.170	0.099	0.099	0.000	0.000	0.000	0.000
52	B	85	TYR	0	0.055	0.002	11.562	-0.082	-0.082	0.000	0.000	0.000	0.000
53	B	86	THR	0	0.018	0.017	11.378	0.093	0.093	0.000	0.000	0.000	0.000
54	B	87	GLY	0	0.039	0.028	11.469	-0.039	-0.039	0.000	0.000	0.000	0.000
55	B	88	ARG	1	0.900	0.914	5.866	-2.027	-2.027	0.000	0.000	0.000	0.000
56	B	89	GLY	0	0.021	0.022	12.840	-0.004	-0.004	0.000	0.000	0.000	0.000
57	B	90	GLY	0	-0.033	0.008	10.387	-0.013	-0.013	0.000	0.000	0.000	0.000
58	B	91	ASP	-1	-0.875	-0.945	11.379	0.243	0.243	0.000	0.000	0.000	0.000
59	B	92	LEU	0	-0.019	-0.006	11.293	0.008	0.008	0.000	0.000	0.000	0.000
60	B	93	GLN	0	-0.014	-0.013	11.912	-0.036	-0.036	0.000	0.000	0.000	0.000
61	B	94	LYS	1	0.825	0.897	12.375	0.077	0.077	0.000	0.000	0.000	0.000
62	B	95	ILE	0	-0.065	-0.038	9.831	0.032	0.032	0.000	0.000	0.000	0.000
63	B	96	GLY	0	0.012	0.006	14.023	-0.007	-0.007	0.000	0.000	0.000	0.000
64	B	97	GLU	-1	-0.842	-0.916	16.102	-0.160	-0.160	0.000	0.000	0.000	0.000
65	B	98	PHE	0	0.002	0.013	17.503	-0.005	-0.005	0.000	0.000	0.000	0.000
66	B	99	CYS	0	-0.061	-0.032	17.535	-0.023	-0.023	0.000	0.000	0.000	0.000
67	B	100	MET	0	-0.040	-0.016	8.733	-0.016	-0.016	0.000	0.000	0.000	0.000
68	B	101	VAL	0	-0.024	-0.007	14.196	0.039	0.039	0.000	0.000	0.000	0.000
69	B	102	TYR	0	-0.095	-0.065	12.903	-0.171	-0.171	0.000	0.000	0.000	0.000
70	B	103	SER	0	0.008	-0.001	13.973	0.113	0.113	0.000	0.000	0.000	0.000
71	B	104	GLU	-1	-0.764	-0.882	14.886	-0.353	-0.353	0.000	0.000	0.000	0.000
72	B	105	VAL	0	-0.071	0.010	16.979	0.047	0.047	0.000	0.000	0.000	0.000
73	B	106	PRO	0	0.052	0.002	13.393	-0.075	-0.075	0.000	0.000	0.000	0.000
74	B	107	ASN	0	0.012	0.006	14.605	-0.059	-0.059	0.000	0.000	0.000	0.000
75	B	108	PHE	0	-0.016	0.004	11.174	0.054	0.054	0.000	0.000	0.000	0.000
76	B	109	SER	0	-0.011	-0.032	14.589	0.054	0.054	0.000	0.000	0.000	0.000

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