FMO DATABASE

FMODB ID: 2J5LR

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

Total energy (hartree)

FMO2-HF: Electronic energy	-504080.370745
FMO2-HF: Nuclear repulsion	465927.453233
FMO2-HF: Total energy	-38152.917512
FMO2-MP2: Total energy	-38264.66536

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.
-0.929	1.79	0.008	-1.346	-1.38	-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 : 0.047 / q_NPA : 0.000

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	1.014	1.007	3.512	-0.824	1.511	0.004	-1.282	-1.057	-0.001
4	A	12	GLU	-1	-0.905	-0.965	6.205	-0.516	-0.516	0.000	0.000	0.000	0.000
5	A	13	ALA	0	0.002	-0.006	3.584	-0.011	0.198	0.005	-0.055	-0.159	0.000
6	A	14	LEU	0	0.003	0.018	4.451	0.012	0.187	-0.001	-0.009	-0.164	0.000
7	A	15	ALA	0	-0.017	-0.011	5.456	0.174	0.174	0.000	0.000	0.000	0.000
8	A	16	VAL	0	0.000	0.010	8.012	0.079	0.079	0.000	0.000	0.000	0.000
9	A	17	GLU	-1	-0.884	-0.937	6.923	-0.074	-0.074	0.000	0.000	0.000	0.000
10	A	18	LEU	0	0.000	-0.030	8.282	0.028	0.028	0.000	0.000	0.000	0.000
11	A	19	SER	0	-0.036	-0.011	10.739	0.036	0.036	0.000	0.000	0.000	0.000
12	A	20	SER	0	0.001	0.000	11.925	0.036	0.036	0.000	0.000	0.000	0.000
13	A	21	GLN	0	-0.007	-0.007	10.238	0.014	0.014	0.000	0.000	0.000	0.000
14	A	22	GLN	0	-0.025	-0.009	14.620	0.025	0.025	0.000	0.000	0.000	0.000
15	A	23	GLU	-1	-0.937	-0.964	16.999	-0.057	-0.057	0.000	0.000	0.000	0.000
16	A	24	TYR	0	-0.010	0.001	17.495	0.017	0.017	0.000	0.000	0.000	0.000
17	A	25	LEU	0	0.017	-0.006	18.279	0.012	0.012	0.000	0.000	0.000	0.000
18	A	26	LYS	1	0.959	1.003	20.654	0.100	0.100	0.000	0.000	0.000	0.000
19	A	27	LEU	0	-0.036	-0.022	22.414	0.009	0.009	0.000	0.000	0.000	0.000
20	A	28	LYS	1	0.940	0.968	22.298	0.054	0.054	0.000	0.000	0.000	0.000
21	A	29	GLU	-1	-0.883	-0.934	24.289	-0.084	-0.084	0.000	0.000	0.000	0.000
22	A	30	ARG	1	0.900	0.949	26.686	0.049	0.049	0.000	0.000	0.000	0.000
23	A	31	TYR	0	-0.040	-0.016	27.014	0.005	0.005	0.000	0.000	0.000	0.000
24	A	32	ASP	-1	-0.849	-0.945	26.857	-0.050	-0.050	0.000	0.000	0.000	0.000
25	A	33	ALA	0	-0.067	-0.037	29.740	0.003	0.003	0.000	0.000	0.000	0.000
26	A	34	LEU	0	0.002	0.012	32.157	0.003	0.003	0.000	0.000	0.000	0.000
27	A	35	GLN	0	0.012	-0.004	32.064	0.004	0.004	0.000	0.000	0.000	0.000
28	A	36	ARG	1	0.985	0.990	30.999	0.051	0.051	0.000	0.000	0.000	0.000
29	A	37	THR	0	-0.034	-0.020	35.840	0.001	0.001	0.000	0.000	0.000	0.000
30	A	38	GLN	0	-0.031	-0.025	36.726	0.001	0.001	0.000	0.000	0.000	0.000
31	A	39	ARG	1	0.876	0.960	36.549	0.023	0.023	0.000	0.000	0.000	0.000
32	A	40	ASN	0	0.064	0.043	39.368	0.001	0.001	0.000	0.000	0.000	0.000
33	A	41	LEU	0	-0.029	-0.013	41.109	0.002	0.002	0.000	0.000	0.000	0.000
34	A	42	LEU	0	-0.055	-0.036	39.957	0.000	0.000	0.000	0.000	0.000	0.000
35	A	43	GLY	0	-0.029	-0.007	44.040	0.001	0.001	0.000	0.000	0.000	0.000
36	A	44	GLU	-1	-0.949	-0.980	41.059	-0.015	-0.015	0.000	0.000	0.000	0.000
37	A	45	ASP	-1	-0.884	-0.952	37.858	-0.028	-0.028	0.000	0.000	0.000	0.000
38	A	46	LEU	0	0.006	-0.004	41.370	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	47	GLY	0	-0.039	-0.003	43.981	0.000	0.000	0.000	0.000	0.000	0.000
40	A	48	PRO	0	-0.034	-0.030	40.028	0.000	0.000	0.000	0.000	0.000	0.000
41	A	49	LEU	0	-0.018	0.018	42.880	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	50	SER	0	-0.008	0.000	45.182	0.002	0.002	0.000	0.000	0.000	0.000
43	A	51	THR	0	0.021	-0.015	48.295	0.000	0.000	0.000	0.000	0.000	0.000
44	A	52	LYS	1	0.871	0.932	50.896	0.022	0.022	0.000	0.000	0.000	0.000
45	A	53	GLU	-1	-0.844	-0.918	44.016	-0.031	-0.031	0.000	0.000	0.000	0.000
46	A	54	LEU	0	0.002	-0.007	47.635	0.001	0.001	0.000	0.000	0.000	0.000
47	A	55	GLU	-1	-0.806	-0.899	49.369	-0.018	-0.018	0.000	0.000	0.000	0.000
48	A	56	SER	0	-0.073	-0.044	48.325	0.001	0.001	0.000	0.000	0.000	0.000
49	A	57	LEU	0	0.005	0.011	45.234	0.001	0.001	0.000	0.000	0.000	0.000
50	A	58	GLU	-1	-0.932	-0.961	48.493	-0.013	-0.013	0.000	0.000	0.000	0.000
51	A	59	ARG	1	0.972	0.989	51.706	0.019	0.019	0.000	0.000	0.000	0.000
52	A	60	GLN	0	-0.040	-0.015	45.862	0.001	0.001	0.000	0.000	0.000	0.000
53	A	61	LEU	0	0.012	-0.010	46.194	0.001	0.001	0.000	0.000	0.000	0.000
54	A	62	ASP	-1	-0.856	-0.929	50.090	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	63	SER	0	-0.013	-0.002	52.584	0.001	0.001	0.000	0.000	0.000	0.000
56	A	64	SER	0	-0.009	0.001	48.110	0.001	0.001	0.000	0.000	0.000	0.000
57	A	65	LEU	0	0.001	-0.002	51.188	0.001	0.001	0.000	0.000	0.000	0.000
58	A	66	LYS	1	0.867	0.915	53.104	0.011	0.011	0.000	0.000	0.000	0.000
59	A	67	GLN	0	0.014	0.016	52.421	0.001	0.001	0.000	0.000	0.000	0.000
60	A	68	ILE	0	0.048	0.023	48.651	0.001	0.001	0.000	0.000	0.000	0.000
61	A	69	ARG	1	0.901	0.964	52.822	0.006	0.006	0.000	0.000	0.000	0.000
62	A	70	ALA	0	0.026	0.016	56.205	0.001	0.001	0.000	0.000	0.000	0.000
63	A	71	LEU	0	0.029	0.022	51.201	0.001	0.001	0.000	0.000	0.000	0.000
64	A	72	ARG	1	0.956	0.968	53.722	0.001	0.001	0.000	0.000	0.000	0.000
65	A	73	THR	0	-0.029	-0.018	55.490	0.001	0.001	0.000	0.000	0.000	0.000
66	A	74	GLN	0	-0.011	-0.003	57.775	0.000	0.000	0.000	0.000	0.000	0.000
67	A	75	PHE	0	0.026	0.017	52.940	0.001	0.001	0.000	0.000	0.000	0.000
68	A	76	MET	0	-0.024	-0.022	56.852	0.001	0.001	0.000	0.000	0.000	0.000
69	A	77	LEU	0	0.004	0.002	59.310	0.001	0.001	0.000	0.000	0.000	0.000
70	A	78	ASP	-1	-0.879	-0.934	58.346	0.001	0.001	0.000	0.000	0.000	0.000
71	A	79	GLN	0	-0.027	-0.018	56.007	0.000	0.000	0.000	0.000	0.000	0.000
72	A	80	LEU	0	-0.022	0.001	59.835	0.001	0.001	0.000	0.000	0.000	0.000
73	A	81	ASN	0	-0.006	-0.012	63.469	0.000	0.000	0.000	0.000	0.000	0.000
74	A	82	ASP	-1	-0.922	-0.955	59.762	0.007	0.007	0.000	0.000	0.000	0.000
75	A	83	LEU	0	-0.001	-0.019	61.082	0.001	0.001	0.000	0.000	0.000	0.000
76	A	84	GLN	0	0.040	0.018	63.865	0.000	0.000	0.000	0.000	0.000	0.000
77	A	85	SER	0	-0.039	-0.018	64.860	0.000	0.000	0.000	0.000	0.000	0.000
78	A	86	LYS	1	0.959	0.975	58.477	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	87	GLU	-1	-0.933	-0.945	65.484	0.006	0.006	0.000	0.000	0.000	0.000
80	A	88	ARG	1	0.969	0.984	68.547	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	89	MET	0	-0.016	0.005	65.811	0.000	0.000	0.000	0.000	0.000	0.000
82	A	90	LEU	0	0.028	0.035	64.956	0.000	0.000	0.000	0.000	0.000	0.000
83	A	91	THR	0	-0.021	-0.012	69.141	0.000	0.000	0.000	0.000	0.000	0.000
84	A	92	GLU	-1	-0.839	-0.916	72.820	0.006	0.006	0.000	0.000	0.000	0.000
85	A	93	THR	0	-0.010	-0.036	68.773	0.000	0.000	0.000	0.000	0.000	0.000
86	A	94	ASN	0	-0.047	-0.016	71.923	0.000	0.000	0.000	0.000	0.000	0.000
87	A	95	LYS	1	0.883	0.915	73.558	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	96	THR	0	-0.048	-0.019	73.713	0.000	0.000	0.000	0.000	0.000	0.000
89	A	97	LEU	0	0.001	-0.009	76.477	0.000	0.000	0.000	0.000	0.000	0.000
90	A	98	ARG	1	0.913	0.955	77.982	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	99	LEU	0	-0.029	-0.001	74.461	0.000	0.000	0.000	0.000	0.000	0.000
92	A	100	ARG	1	0.896	0.973	74.207	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	101	LEU	0	0.014	0.010	79.442	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)