FMO DATABASE

FMODB ID: ZVK6N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-475919.872246
FMO2-HF: Nuclear repulsion	446198.310451
FMO2-HF: Total energy	-29721.561795
FMO2-MP2: Total energy	-29807.667529

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.
-11.873	-9.89	7.874	-4.767	-5.093	-0.048

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 : -0.080 / q_NPA : -0.057

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	0.011	-0.004	3.879	2.005	3.382	-0.013	-0.665	-0.700	0.001
4	B	8	LYS	1	0.855	0.908	4.959	3.822	3.822	0.000	0.000	0.000	0.000
5	B	9	ASP	-1	-0.777	-0.858	1.980	-14.005	-14.549	7.713	-3.868	-3.302	-0.049
6	B	10	ILE	0	-0.106	-0.041	4.766	0.396	0.514	-0.001	-0.005	-0.112	0.000
7	B	19	LEU	0	-0.019	-0.016	2.884	-0.763	0.143	0.172	-0.267	-0.811	0.000
8	B	20	ILE	0	-0.028	-0.021	3.781	0.699	0.825	0.003	0.038	-0.168	0.000
9	B	21	PHE	0	-0.001	-0.002	6.202	-0.515	-0.515	0.000	0.000	0.000	0.000
10	B	22	ILE	0	0.032	0.009	9.147	0.159	0.159	0.000	0.000	0.000	0.000
11	B	23	VAL	0	-0.040	-0.016	12.899	-0.020	-0.020	0.000	0.000	0.000	0.000
12	B	24	LEU	0	-0.040	-0.013	15.682	0.001	0.001	0.000	0.000	0.000	0.000
13	B	25	GLU	-1	-0.902	-0.960	18.385	-0.157	-0.157	0.000	0.000	0.000	0.000
14	B	26	THR	0	0.022	-0.014	19.707	-0.003	-0.003	0.000	0.000	0.000	0.000
15	B	27	GLY	0	-0.022	-0.004	22.143	0.025	0.025	0.000	0.000	0.000	0.000
16	B	38	VAL	0	-0.012	-0.013	26.370	0.003	0.003	0.000	0.000	0.000	0.000
17	B	39	ARG	1	0.891	0.943	22.323	0.000	0.000	0.000	0.000	0.000	0.000
18	B	40	THR	0	0.003	0.013	19.185	0.021	0.021	0.000	0.000	0.000	0.000
19	B	41	CYS	0	-0.014	0.005	17.312	-0.005	-0.005	0.000	0.000	0.000	0.000
20	B	42	LYS	1	0.877	0.962	16.352	0.332	0.332	0.000	0.000	0.000	0.000
21	B	43	VAL	0	0.027	0.018	11.262	-0.002	-0.002	0.000	0.000	0.000	0.000
22	B	44	ALA	0	0.024	0.011	11.595	0.006	0.006	0.000	0.000	0.000	0.000
23	B	45	ASP	-1	-0.666	-0.808	6.735	-3.118	-3.118	0.000	0.000	0.000	0.000
24	B	46	LYS	1	0.937	0.958	8.549	1.654	1.654	0.000	0.000	0.000	0.000
25	B	47	THR	0	-0.124	-0.086	7.174	0.034	0.034	0.000	0.000	0.000	0.000
26	B	48	GLY	0	0.049	0.039	10.112	0.142	0.142	0.000	0.000	0.000	0.000
27	B	49	SER	0	-0.028	-0.030	11.549	-0.091	-0.091	0.000	0.000	0.000	0.000
28	B	50	ILE	0	-0.009	-0.003	9.776	0.052	0.052	0.000	0.000	0.000	0.000
29	B	51	ASN	0	0.030	0.035	13.135	-0.020	-0.020	0.000	0.000	0.000	0.000
30	B	52	ILE	0	0.012	0.011	11.759	0.055	0.055	0.000	0.000	0.000	0.000
31	B	53	SER	0	-0.041	-0.013	14.765	-0.021	-0.021	0.000	0.000	0.000	0.000
32	B	54	VAL	0	-0.004	-0.005	15.929	0.037	0.037	0.000	0.000	0.000	0.000
33	B	55	TRP	0	0.015	-0.014	18.501	-0.026	-0.026	0.000	0.000	0.000	0.000
34	B	56	ASP	-1	-0.862	-0.927	21.719	0.087	0.087	0.000	0.000	0.000	0.000
35	B	57	ASP	-1	-0.851	-0.924	24.282	0.010	0.010	0.000	0.000	0.000	0.000
36	B	58	VAL	0	0.010	0.004	18.228	-0.014	-0.014	0.000	0.000	0.000	0.000
37	B	59	GLY	0	-0.032	-0.022	20.721	-0.020	-0.020	0.000	0.000	0.000	0.000
38	B	60	ASN	0	-0.077	-0.048	21.879	-0.019	-0.019	0.000	0.000	0.000	0.000
39	B	61	LEU	0	-0.003	0.003	21.710	-0.012	-0.012	0.000	0.000	0.000	0.000
40	B	62	ILE	0	-0.045	-0.004	16.258	-0.019	-0.019	0.000	0.000	0.000	0.000
41	B	63	GLN	0	-0.026	-0.018	19.708	0.003	0.003	0.000	0.000	0.000	0.000
42	B	64	PRO	0	-0.034	-0.024	19.165	-0.030	-0.030	0.000	0.000	0.000	0.000
43	B	65	GLY	0	0.032	0.024	18.492	0.014	0.014	0.000	0.000	0.000	0.000
44	B	66	ASP	-1	-0.769	-0.867	16.255	-0.181	-0.181	0.000	0.000	0.000	0.000
45	B	67	ILE	0	-0.038	-0.022	11.291	-0.063	-0.063	0.000	0.000	0.000	0.000
46	B	68	ILE	0	-0.005	0.000	11.204	0.089	0.089	0.000	0.000	0.000	0.000
47	B	69	ARG	1	0.947	0.976	7.190	-0.256	-0.256	0.000	0.000	0.000	0.000
48	B	70	LEU	0	0.003	0.007	6.171	0.133	0.133	0.000	0.000	0.000	0.000
49	B	82	LEU	0	0.030	0.027	11.966	0.006	0.006	0.000	0.000	0.000	0.000
50	B	83	THR	0	-0.095	-0.066	14.788	-0.069	-0.069	0.000	0.000	0.000	0.000
51	B	84	LEU	0	-0.014	0.007	8.346	0.100	0.100	0.000	0.000	0.000	0.000
52	B	85	TYR	0	0.044	-0.005	11.768	-0.086	-0.086	0.000	0.000	0.000	0.000
53	B	86	THR	0	0.017	0.017	11.758	0.094	0.094	0.000	0.000	0.000	0.000
54	B	87	GLY	0	0.051	0.024	12.002	-0.041	-0.041	0.000	0.000	0.000	0.000
55	B	88	ARG	1	0.907	0.929	6.134	-1.933	-1.933	0.000	0.000	0.000	0.000
56	B	89	GLY	0	0.009	0.012	13.192	-0.004	-0.004	0.000	0.000	0.000	0.000
57	B	90	GLY	0	-0.036	0.011	10.572	-0.019	-0.019	0.000	0.000	0.000	0.000
58	B	91	ASP	-1	-0.862	-0.938	11.581	0.239	0.239	0.000	0.000	0.000	0.000
59	B	92	LEU	0	-0.021	-0.021	11.991	0.002	0.002	0.000	0.000	0.000	0.000
60	B	93	GLN	0	-0.029	-0.017	12.360	-0.047	-0.047	0.000	0.000	0.000	0.000
61	B	94	LYS	1	0.809	0.883	12.664	0.079	0.079	0.000	0.000	0.000	0.000
62	B	95	ILE	0	-0.077	-0.046	9.941	0.039	0.039	0.000	0.000	0.000	0.000
63	B	96	GLY	0	0.010	0.006	14.363	-0.007	-0.007	0.000	0.000	0.000	0.000
64	B	97	GLU	-1	-0.827	-0.904	16.243	-0.151	-0.151	0.000	0.000	0.000	0.000
65	B	98	PHE	0	0.011	0.017	17.725	-0.002	-0.002	0.000	0.000	0.000	0.000
66	B	99	CYS	0	-0.070	-0.036	17.172	-0.022	-0.022	0.000	0.000	0.000	0.000
67	B	100	MET	0	-0.060	-0.023	8.522	-0.003	-0.003	0.000	0.000	0.000	0.000
68	B	101	VAL	0	-0.006	-0.002	14.297	0.019	0.019	0.000	0.000	0.000	0.000
69	B	102	TYR	0	-0.100	-0.070	12.647	-0.183	-0.183	0.000	0.000	0.000	0.000
70	B	103	SER	0	0.006	-0.003	13.705	0.125	0.125	0.000	0.000	0.000	0.000
71	B	104	GLU	-1	-0.739	-0.869	14.651	-0.409	-0.409	0.000	0.000	0.000	0.000
72	B	105	VAL	0	-0.059	0.005	16.211	0.042	0.042	0.000	0.000	0.000	0.000
73	B	106	PRO	0	0.048	0.006	12.597	-0.075	-0.075	0.000	0.000	0.000	0.000
74	B	107	ASN	0	0.016	0.020	13.905	-0.082	-0.082	0.000	0.000	0.000	0.000
75	B	108	PHE	0	-0.014	0.000	10.714	0.045	0.045	0.000	0.000	0.000	0.000
76	B	109	SER	0	-0.022	-0.036	13.845	0.051	0.051	0.000	0.000	0.000	0.000

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