FMO DATABASE

FMODB ID: 6NRGZ

Calculation Name: 4OX0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4OX0

Chain ID: A

ChEMBL ID:

UniProt ID: O22456

Base Structure: X-ray

Registration Date: 2023-06-26

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	93
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-505308.101119
FMO2-HF: Nuclear repulsion	467154.372617
FMO2-HF: Total energy	-38153.728502
FMO2-MP2: Total energy	-38265.519691

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:9:PRO)

Summations of interaction energy for fragment #1(A:9:PRO)

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.
-1.485	1.811	0.005	-1.635	-1.665	0.003

Interaction energy analysis for fragmet #1(A:9:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.049 / q_NPA : 0.013

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	11	ARG	1	0.951	0.972	3.651	-1.169	1.656	-0.005	-1.550	-1.270	0.003
4	A	12	GLU	-1	-0.836	-0.928	6.389	-0.709	-0.709	0.000	0.000	0.000	0.000
5	A	13	ALA	0	-0.004	-0.007	3.401	-0.047	0.207	0.011	-0.074	-0.191	0.000
6	A	14	LEU	0	0.006	0.018	4.596	-0.012	0.205	-0.001	-0.011	-0.204	0.000
7	A	15	ALA	0	-0.003	-0.006	5.509	0.173	0.173	0.000	0.000	0.000	0.000
8	A	16	VAL	0	0.002	0.007	7.698	0.080	0.080	0.000	0.000	0.000	0.000
9	A	17	GLU	-1	-0.845	-0.903	6.758	0.023	0.023	0.000	0.000	0.000	0.000
10	A	18	LEU	0	0.005	-0.017	8.068	0.028	0.028	0.000	0.000	0.000	0.000
11	A	19	SER	0	-0.024	-0.003	10.730	0.030	0.030	0.000	0.000	0.000	0.000
12	A	20	SER	0	-0.027	-0.015	11.679	0.035	0.035	0.000	0.000	0.000	0.000
13	A	21	GLN	0	-0.040	-0.045	9.675	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	22	GLN	0	-0.027	-0.011	14.538	0.021	0.021	0.000	0.000	0.000	0.000
15	A	23	GLU	-1	-0.923	-0.959	16.962	-0.031	-0.031	0.000	0.000	0.000	0.000
16	A	24	TYR	0	-0.008	0.003	17.360	0.015	0.015	0.000	0.000	0.000	0.000
17	A	25	LEU	0	0.013	-0.008	17.704	0.012	0.012	0.000	0.000	0.000	0.000
18	A	26	LYS	1	0.855	0.944	20.558	0.080	0.080	0.000	0.000	0.000	0.000
19	A	27	LEU	0	-0.024	-0.014	22.290	0.006	0.006	0.000	0.000	0.000	0.000
20	A	28	LYS	1	0.825	0.890	22.197	0.024	0.024	0.000	0.000	0.000	0.000
21	A	29	GLU	-1	-0.825	-0.902	24.265	-0.063	-0.063	0.000	0.000	0.000	0.000
22	A	30	ARG	1	0.936	0.963	26.559	0.029	0.029	0.000	0.000	0.000	0.000
23	A	31	TYR	0	-0.016	-0.002	27.044	0.004	0.004	0.000	0.000	0.000	0.000
24	A	32	ASP	-1	-0.783	-0.891	26.678	-0.019	-0.019	0.000	0.000	0.000	0.000
25	A	33	ALA	0	-0.055	-0.031	29.723	0.002	0.002	0.000	0.000	0.000	0.000
26	A	34	LEU	0	0.011	0.017	32.130	0.001	0.001	0.000	0.000	0.000	0.000
27	A	35	GLN	0	0.016	0.002	32.105	0.002	0.002	0.000	0.000	0.000	0.000
28	A	36	ARG	1	0.973	0.988	30.409	0.031	0.031	0.000	0.000	0.000	0.000
29	A	37	THR	0	-0.031	-0.019	35.828	0.000	0.000	0.000	0.000	0.000	0.000
30	A	38	GLN	0	-0.081	-0.046	36.740	0.002	0.002	0.000	0.000	0.000	0.000
31	A	39	ARG	1	0.789	0.874	36.661	0.004	0.004	0.000	0.000	0.000	0.000
32	A	40	ASN	0	0.059	0.038	39.442	0.001	0.001	0.000	0.000	0.000	0.000
33	A	41	LEU	0	-0.031	-0.012	41.421	0.001	0.001	0.000	0.000	0.000	0.000
34	A	42	LEU	0	-0.027	-0.029	40.211	0.001	0.001	0.000	0.000	0.000	0.000
35	A	43	GLY	0	-0.032	-0.010	44.171	0.001	0.001	0.000	0.000	0.000	0.000
36	A	44	GLU	-1	-0.856	-0.920	41.185	0.001	0.001	0.000	0.000	0.000	0.000
37	A	45	ASP	-1	-0.859	-0.914	38.063	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	46	LEU	0	0.012	0.002	41.385	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	47	GLY	0	-0.041	-0.005	43.945	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	48	PRO	0	-0.032	-0.029	39.889	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	49	LEU	0	-0.034	0.013	42.552	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	50	SER	0	-0.009	-0.032	45.051	0.001	0.001	0.000	0.000	0.000	0.000
43	A	51	THR	0	0.018	-0.017	48.122	0.001	0.001	0.000	0.000	0.000	0.000
44	A	52	LYS	1	0.842	0.899	50.725	0.014	0.014	0.000	0.000	0.000	0.000
45	A	53	GLU	-1	-0.819	-0.875	43.915	-0.021	-0.021	0.000	0.000	0.000	0.000
46	A	54	LEU	0	-0.004	-0.007	47.845	0.001	0.001	0.000	0.000	0.000	0.000
47	A	55	GLU	-1	-0.780	-0.869	49.286	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	56	SER	0	-0.047	-0.038	48.750	0.001	0.001	0.000	0.000	0.000	0.000
49	A	57	LEU	0	-0.015	0.004	44.991	0.001	0.001	0.000	0.000	0.000	0.000
50	A	58	GLU	-1	-0.916	-0.951	48.452	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	59	ARG	1	0.945	0.972	51.699	0.012	0.012	0.000	0.000	0.000	0.000
52	A	60	GLN	0	-0.035	-0.009	45.563	0.001	0.001	0.000	0.000	0.000	0.000
53	A	61	LEU	0	0.026	-0.002	46.447	0.001	0.001	0.000	0.000	0.000	0.000
54	A	62	ASP	-1	-0.817	-0.882	50.131	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	63	SER	0	-0.007	0.004	52.469	0.001	0.001	0.000	0.000	0.000	0.000
56	A	64	SER	0	-0.004	0.003	47.987	0.001	0.001	0.000	0.000	0.000	0.000
57	A	65	LEU	0	-0.003	-0.007	51.088	0.001	0.001	0.000	0.000	0.000	0.000
58	A	66	LYS	1	0.797	0.856	53.096	0.003	0.003	0.000	0.000	0.000	0.000
59	A	67	GLN	0	0.013	0.016	52.443	0.001	0.001	0.000	0.000	0.000	0.000
60	A	68	ILE	0	0.043	0.022	48.604	0.001	0.001	0.000	0.000	0.000	0.000
61	A	69	ARG	1	0.917	0.969	52.858	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	70	ALA	0	0.030	0.031	56.283	0.001	0.001	0.000	0.000	0.000	0.000
63	A	71	LEU	0	0.028	0.023	51.024	0.000	0.000	0.000	0.000	0.000	0.000
64	A	72	ARG	1	0.951	0.966	53.899	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	73	THR	0	-0.041	-0.039	55.644	0.001	0.001	0.000	0.000	0.000	0.000
66	A	74	GLN	0	-0.035	-0.026	57.834	0.000	0.000	0.000	0.000	0.000	0.000
67	A	75	PHE	0	0.025	0.020	53.112	0.001	0.001	0.000	0.000	0.000	0.000
68	A	76	MET	0	-0.023	-0.023	57.017	0.001	0.001	0.000	0.000	0.000	0.000
69	A	77	LEU	0	0.009	0.009	59.490	0.000	0.000	0.000	0.000	0.000	0.000
70	A	78	ASP	-1	-0.831	-0.896	58.446	0.008	0.008	0.000	0.000	0.000	0.000
71	A	79	GLN	0	-0.021	-0.018	55.748	0.000	0.000	0.000	0.000	0.000	0.000
72	A	80	LEU	0	-0.012	0.006	60.031	0.000	0.000	0.000	0.000	0.000	0.000
73	A	81	ASN	0	-0.035	-0.036	63.653	0.000	0.000	0.000	0.000	0.000	0.000
74	A	82	ASP	-1	-0.826	-0.886	60.139	0.014	0.014	0.000	0.000	0.000	0.000
75	A	83	LEU	0	0.004	-0.008	61.181	0.000	0.000	0.000	0.000	0.000	0.000
76	A	84	GLN	0	0.034	0.018	64.061	0.000	0.000	0.000	0.000	0.000	0.000
77	A	85	SER	0	-0.023	-0.018	65.242	0.000	0.000	0.000	0.000	0.000	0.000
78	A	86	LYS	1	0.845	0.904	58.778	-0.015	-0.015	0.000	0.000	0.000	0.000
79	A	87	GLU	-1	-0.911	-0.939	65.696	0.012	0.012	0.000	0.000	0.000	0.000
80	A	88	ARG	1	0.944	0.980	68.485	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	89	MET	0	-0.021	0.000	65.825	0.000	0.000	0.000	0.000	0.000	0.000
82	A	90	LEU	0	0.025	0.016	65.119	0.000	0.000	0.000	0.000	0.000	0.000
83	A	91	THR	0	-0.014	-0.019	69.345	0.000	0.000	0.000	0.000	0.000	0.000
84	A	92	GLU	-1	-0.772	-0.867	73.017	0.010	0.010	0.000	0.000	0.000	0.000
85	A	93	THR	0	0.006	-0.008	69.039	0.000	0.000	0.000	0.000	0.000	0.000
86	A	94	ASN	0	-0.052	-0.008	72.140	0.000	0.000	0.000	0.000	0.000	0.000
87	A	95	LYS	1	0.902	0.921	73.755	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	96	THR	0	-0.051	-0.036	73.904	0.000	0.000	0.000	0.000	0.000	0.000
89	A	97	LEU	0	0.009	-0.007	76.693	0.000	0.000	0.000	0.000	0.000	0.000
90	A	98	ARG	1	0.827	0.905	78.158	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	99	LEU	0	-0.036	-0.009	74.886	0.000	0.000	0.000	0.000	0.000	0.000
92	A	100	ARG	1	0.883	0.971	74.390	-0.014	-0.014	0.000	0.000	0.000	0.000
93	A	101	LEU	0	0.018	0.012	79.638	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:PRO)