FMO DATABASE

FMODB ID: Z6GNN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-507376.341006
FMO2-HF: Nuclear repulsion	469222.162318
FMO2-HF: Total energy	-38154.178688
FMO2-MP2: Total energy	-38265.967134

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.
-1.163	2.171	0.037	-1.63	-1.738	0.001

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 : 0.034 / q_NPA : 0.008

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	A	11	ARG	1	0.926	0.954	3.413	-0.748	1.973	0.016	-1.506	-1.230	0.001
4	A	12	GLU	-1	-0.806	-0.896	5.970	-0.979	-0.979	0.000	0.000	0.000	0.000
5	A	13	ALA	0	0.005	0.002	3.261	-0.033	0.292	0.022	-0.091	-0.255	0.000
6	A	14	LEU	0	0.017	0.011	3.916	0.017	0.281	0.000	-0.032	-0.232	0.000
7	A	15	ALA	0	-0.009	-0.002	5.192	0.182	0.206	-0.001	-0.001	-0.021	0.000
8	A	16	VAL	0	0.006	0.000	7.938	0.091	0.091	0.000	0.000	0.000	0.000
9	A	17	GLU	-1	-0.847	-0.893	6.916	0.195	0.195	0.000	0.000	0.000	0.000
10	A	18	LEU	0	0.012	-0.004	8.113	0.024	0.024	0.000	0.000	0.000	0.000
11	A	19	SER	0	-0.021	-0.005	10.815	0.022	0.022	0.000	0.000	0.000	0.000
12	A	20	SER	0	-0.025	-0.018	11.722	0.034	0.034	0.000	0.000	0.000	0.000
13	A	21	GLN	0	-0.053	-0.052	10.192	-0.034	-0.034	0.000	0.000	0.000	0.000
14	A	22	GLN	0	-0.019	-0.007	14.526	0.020	0.020	0.000	0.000	0.000	0.000
15	A	23	GLU	-1	-0.922	-0.958	16.875	0.022	0.022	0.000	0.000	0.000	0.000
16	A	24	TYR	0	0.012	0.010	17.293	0.009	0.009	0.000	0.000	0.000	0.000
17	A	25	LEU	0	0.010	-0.004	17.600	0.006	0.006	0.000	0.000	0.000	0.000
18	A	26	LYS	1	0.806	0.889	20.467	0.064	0.064	0.000	0.000	0.000	0.000
19	A	27	LEU	0	-0.021	-0.014	22.188	0.004	0.004	0.000	0.000	0.000	0.000
20	A	28	LYS	1	0.808	0.889	22.274	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	29	GLU	-1	-0.794	-0.879	24.268	-0.048	-0.048	0.000	0.000	0.000	0.000
22	A	30	ARG	1	0.944	0.967	26.254	0.004	0.004	0.000	0.000	0.000	0.000
23	A	31	TYR	0	-0.003	0.011	27.071	0.002	0.002	0.000	0.000	0.000	0.000
24	A	32	ASP	-1	-0.769	-0.881	27.270	0.003	0.003	0.000	0.000	0.000	0.000
25	A	33	ALA	0	-0.074	-0.035	30.132	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	34	LEU	0	0.027	0.023	32.121	0.001	0.001	0.000	0.000	0.000	0.000
27	A	35	GLN	0	0.019	0.010	32.141	0.000	0.000	0.000	0.000	0.000	0.000
28	A	36	ARG	1	0.969	0.991	30.508	0.016	0.016	0.000	0.000	0.000	0.000
29	A	37	THR	0	-0.022	-0.012	36.060	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	38	GLN	0	-0.041	-0.024	36.747	0.002	0.002	0.000	0.000	0.000	0.000
31	A	39	ARG	1	0.766	0.835	36.884	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	40	ASN	0	0.047	0.013	39.578	0.000	0.000	0.000	0.000	0.000	0.000
33	A	41	LEU	0	-0.063	-0.034	41.033	0.000	0.000	0.000	0.000	0.000	0.000
34	A	42	LEU	0	-0.059	-0.031	40.067	0.002	0.002	0.000	0.000	0.000	0.000
35	A	43	GLY	0	-0.029	-0.004	43.938	0.001	0.001	0.000	0.000	0.000	0.000
36	A	44	GLU	-1	-0.838	-0.904	41.476	0.010	0.010	0.000	0.000	0.000	0.000
37	A	45	ASP	-1	-0.844	-0.909	38.193	0.003	0.003	0.000	0.000	0.000	0.000
38	A	46	LEU	0	-0.015	-0.009	41.527	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	47	GLY	0	-0.027	0.000	43.849	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	48	PRO	0	-0.028	-0.025	40.235	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	49	LEU	0	-0.044	0.012	43.207	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	50	SER	0	-0.022	-0.044	45.665	0.001	0.001	0.000	0.000	0.000	0.000
43	A	51	THR	0	0.001	-0.039	48.754	0.001	0.001	0.000	0.000	0.000	0.000
44	A	52	LYS	1	0.811	0.900	50.645	0.010	0.010	0.000	0.000	0.000	0.000
45	A	53	GLU	-1	-0.820	-0.867	44.322	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	54	LEU	0	0.038	0.022	48.227	0.002	0.002	0.000	0.000	0.000	0.000
47	A	55	GLU	-1	-0.712	-0.851	49.460	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	56	SER	0	-0.050	-0.026	48.912	0.001	0.001	0.000	0.000	0.000	0.000
49	A	57	LEU	0	0.005	0.019	44.937	0.001	0.001	0.000	0.000	0.000	0.000
50	A	58	GLU	-1	-0.928	-0.959	48.328	0.002	0.002	0.000	0.000	0.000	0.000
51	A	59	ARG	1	0.892	0.933	51.746	0.006	0.006	0.000	0.000	0.000	0.000
52	A	60	GLN	0	-0.023	-0.006	45.136	0.001	0.001	0.000	0.000	0.000	0.000
53	A	61	LEU	0	0.024	0.006	46.315	0.002	0.002	0.000	0.000	0.000	0.000
54	A	62	ASP	-1	-0.819	-0.889	50.029	0.006	0.006	0.000	0.000	0.000	0.000
55	A	63	SER	0	-0.008	-0.004	52.164	0.001	0.001	0.000	0.000	0.000	0.000
56	A	64	SER	0	0.012	0.007	47.798	0.001	0.001	0.000	0.000	0.000	0.000
57	A	65	LEU	0	0.006	0.002	50.848	0.001	0.001	0.000	0.000	0.000	0.000
58	A	66	LYS	1	0.788	0.867	52.804	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	67	GLN	0	0.020	0.015	52.198	0.001	0.001	0.000	0.000	0.000	0.000
60	A	68	ILE	0	0.022	0.015	48.343	0.001	0.001	0.000	0.000	0.000	0.000
61	A	69	ARG	1	0.912	0.957	52.542	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	70	ALA	0	0.022	0.028	56.050	0.001	0.001	0.000	0.000	0.000	0.000
63	A	71	LEU	0	0.028	0.018	50.653	0.000	0.000	0.000	0.000	0.000	0.000
64	A	72	ARG	1	0.941	0.964	53.779	-0.018	-0.018	0.000	0.000	0.000	0.000
65	A	73	THR	0	-0.041	-0.036	55.474	0.001	0.001	0.000	0.000	0.000	0.000
66	A	74	GLN	0	-0.039	-0.030	57.888	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	75	PHE	0	0.036	0.024	53.080	0.001	0.001	0.000	0.000	0.000	0.000
68	A	76	MET	0	-0.011	-0.012	57.048	0.001	0.001	0.000	0.000	0.000	0.000
69	A	77	LEU	0	-0.002	0.009	59.395	0.000	0.000	0.000	0.000	0.000	0.000
70	A	78	ASP	-1	-0.826	-0.899	58.205	0.017	0.017	0.000	0.000	0.000	0.000
71	A	79	GLN	0	-0.013	-0.019	55.681	0.000	0.000	0.000	0.000	0.000	0.000
72	A	80	LEU	0	-0.009	0.007	59.915	0.000	0.000	0.000	0.000	0.000	0.000
73	A	81	ASN	0	-0.015	-0.019	63.417	0.000	0.000	0.000	0.000	0.000	0.000
74	A	82	ASP	-1	-0.821	-0.883	59.780	0.024	0.024	0.000	0.000	0.000	0.000
75	A	83	LEU	0	0.009	0.001	60.793	0.000	0.000	0.000	0.000	0.000	0.000
76	A	84	GLN	0	0.066	0.024	63.695	0.000	0.000	0.000	0.000	0.000	0.000
77	A	85	SER	0	-0.054	-0.032	64.814	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	86	LYS	1	0.836	0.902	58.751	-0.025	-0.025	0.000	0.000	0.000	0.000
79	A	87	GLU	-1	-0.911	-0.944	65.498	0.019	0.019	0.000	0.000	0.000	0.000
80	A	88	ARG	1	0.907	0.960	68.091	-0.017	-0.017	0.000	0.000	0.000	0.000
81	A	89	MET	0	-0.013	0.001	65.220	0.000	0.000	0.000	0.000	0.000	0.000
82	A	90	LEU	0	0.022	0.017	64.825	0.000	0.000	0.000	0.000	0.000	0.000
83	A	91	THR	0	-0.014	-0.018	69.157	0.000	0.000	0.000	0.000	0.000	0.000
84	A	92	GLU	-1	-0.748	-0.845	72.791	0.016	0.016	0.000	0.000	0.000	0.000
85	A	93	THR	0	0.003	-0.017	68.708	0.000	0.000	0.000	0.000	0.000	0.000
86	A	94	ASN	0	-0.044	0.001	71.880	0.000	0.000	0.000	0.000	0.000	0.000
87	A	95	LYS	1	0.903	0.926	73.521	-0.016	-0.016	0.000	0.000	0.000	0.000
88	A	96	THR	0	-0.043	-0.036	73.448	0.000	0.000	0.000	0.000	0.000	0.000
89	A	97	LEU	0	-0.008	-0.014	76.285	0.000	0.000	0.000	0.000	0.000	0.000
90	A	98	ARG	1	0.822	0.904	77.743	-0.017	-0.017	0.000	0.000	0.000	0.000
91	A	99	LEU	0	0.011	0.008	75.254	0.000	0.000	0.000	0.000	0.000	0.000
92	A	100	ARG	1	0.817	0.924	74.255	-0.021	-0.021	0.000	0.000	0.000	0.000
93	A	101	LEU	0	0.020	0.021	79.692	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)