FMO DATABASE

FMODB ID: 227NR

Calculation Name: 3OL4-A-Xray318

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3OL4

Chain ID: A

ChEMBL ID:

UniProt ID: A0QRC4

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	98
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-638142.99482
FMO2-HF: Nuclear repulsion	601440.713273
FMO2-HF: Total energy	-36702.281547
FMO2-MP2: Total energy	-36811.417441

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:4:ACE )

Summations of interaction energy for fragment #1(A:4:ACE )

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.
3.88	3.304	4.783	-2.331	-1.875	-0.003

Interaction energy analysis for fragmet #1(A:4:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.061 / q_NPA : 0.007

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	6	THR	0	0.043	0.012	3.848	0.419	1.379	-0.005	-0.451	-0.504	-0.001
4	A	7	THR	0	0.065	0.051	2.369	1.506	-0.558	4.773	-1.731	-0.978	-0.002
5	A	8	PHE	0	0.018	0.016	3.472	-0.203	0.071	0.013	-0.105	-0.182	0.000
6	A	9	MET	0	0.014	-0.005	4.937	0.191	0.245	0.000	-0.005	-0.049	0.000
7	A	10	ASP	-1	-0.892	-0.942	7.876	0.147	0.147	0.000	0.000	0.000	0.000
8	A	11	ASN	0	-0.014	-0.004	6.168	-0.045	-0.045	0.000	0.000	0.000	0.000
9	A	12	VAL	0	-0.018	-0.003	8.863	0.009	0.009	0.000	0.000	0.000	0.000
10	A	13	LEU	0	0.006	0.011	11.251	0.024	0.024	0.000	0.000	0.000	0.000
11	A	14	GLY	0	0.008	0.006	12.487	0.018	0.018	0.000	0.000	0.000	0.000
12	A	15	TRP	0	-0.024	-0.024	13.368	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	16	LEU	0	-0.021	-0.019	15.130	0.000	0.000	0.000	0.000	0.000	0.000
14	A	17	HIS	0	0.020	0.004	16.670	0.010	0.010	0.000	0.000	0.000	0.000
15	A	18	LYS	1	0.910	0.963	18.070	-0.049	-0.049	0.000	0.000	0.000	0.000
16	A	19	GLY	0	-0.034	-0.012	19.238	0.003	0.003	0.000	0.000	0.000	0.000
17	A	20	TYR	0	-0.092	-0.066	20.700	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	21	PRO	0	0.010	0.016	22.868	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	22	GLU	-1	-0.961	-0.984	24.104	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	23	GLY	0	-0.007	0.013	24.843	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	24	VAL	0	-0.013	0.000	21.534	0.005	0.005	0.000	0.000	0.000	0.000
22	A	25	PRO	0	-0.034	-0.013	24.821	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	26	PRO	0	0.100	0.017	27.285	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	27	LYS	1	0.867	0.944	28.636	0.024	0.024	0.000	0.000	0.000	0.000
25	A	28	ASP	-1	-0.803	-0.898	24.750	-0.029	-0.029	0.000	0.000	0.000	0.000
26	A	29	TYR	0	-0.022	-0.010	24.226	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	30	PHE	0	-0.007	0.000	23.624	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	31	ALA	0	0.028	0.008	23.437	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	32	LEU	0	0.038	0.026	17.950	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	33	LEU	0	-0.006	-0.014	18.866	-0.013	-0.013	0.000	0.000	0.000	0.000
31	A	34	ALA	0	-0.007	-0.002	18.848	-0.013	-0.013	0.000	0.000	0.000	0.000
32	A	35	LEU	0	-0.014	-0.004	16.611	0.001	0.001	0.000	0.000	0.000	0.000
33	A	36	LEU	0	-0.033	-0.028	13.767	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	37	LYS	1	0.899	0.961	14.079	0.170	0.170	0.000	0.000	0.000	0.000
35	A	38	ARG	1	0.721	0.836	16.375	0.000	0.000	0.000	0.000	0.000	0.000
36	A	39	SER	0	-0.033	-0.018	14.731	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	40	LEU	0	0.007	0.007	14.646	0.012	0.012	0.000	0.000	0.000	0.000
38	A	41	THR	0	-0.008	-0.002	17.014	-0.016	-0.016	0.000	0.000	0.000	0.000
39	A	42	GLU	-1	-0.750	-0.868	18.592	0.007	0.007	0.000	0.000	0.000	0.000
40	A	43	ASP	-1	-0.905	-0.950	19.807	0.021	0.021	0.000	0.000	0.000	0.000
41	A	44	GLU	-1	-0.911	-0.964	19.052	0.027	0.027	0.000	0.000	0.000	0.000
42	A	45	VAL	0	0.014	0.006	14.840	0.020	0.020	0.000	0.000	0.000	0.000
43	A	46	VAL	0	-0.026	-0.012	17.176	0.025	0.025	0.000	0.000	0.000	0.000
44	A	47	ARG	1	0.938	0.983	19.747	-0.045	-0.045	0.000	0.000	0.000	0.000
45	A	48	ALA	0	0.051	0.009	16.411	0.008	0.008	0.000	0.000	0.000	0.000
46	A	49	ALA	0	0.014	0.014	16.117	0.022	0.022	0.000	0.000	0.000	0.000
47	A	50	GLN	0	0.000	-0.003	17.331	0.009	0.009	0.000	0.000	0.000	0.000
48	A	51	ALA	0	-0.033	-0.017	20.371	0.001	0.001	0.000	0.000	0.000	0.000
49	A	52	ILE	0	0.049	0.022	14.669	0.002	0.002	0.000	0.000	0.000	0.000
50	A	53	LEU	0	-0.011	0.008	17.485	0.001	0.001	0.000	0.000	0.000	0.000
51	A	54	ARG	1	0.847	0.917	20.208	-0.095	-0.095	0.000	0.000	0.000	0.000
52	A	55	SER	0	-0.087	-0.028	21.080	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	56	THR	0	0.001	-0.003	18.066	0.013	0.013	0.000	0.000	0.000	0.000
54	A	57	ASP	-1	-0.820	-0.927	21.212	0.150	0.150	0.000	0.000	0.000	0.000
55	A	58	GLY	0	-0.020	-0.003	18.272	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	59	GLN	0	-0.077	-0.047	18.549	0.015	0.015	0.000	0.000	0.000	0.000
57	A	60	SER	0	-0.049	-0.020	18.418	0.004	0.004	0.000	0.000	0.000	0.000
58	A	61	PRO	0	-0.047	-0.011	13.177	0.003	0.003	0.000	0.000	0.000	0.000
59	A	62	VAL	0	0.044	0.032	12.704	0.008	0.008	0.000	0.000	0.000	0.000
60	A	63	THR	0	-0.006	0.002	11.192	0.133	0.133	0.000	0.000	0.000	0.000
61	A	64	ASP	-1	-0.869	-0.956	6.833	1.233	1.233	0.000	0.000	0.000	0.000
62	A	65	ASP	-1	-0.890	-0.945	10.102	0.227	0.227	0.000	0.000	0.000	0.000
63	A	66	ASP	-1	-0.855	-0.926	13.764	0.266	0.266	0.000	0.000	0.000	0.000
64	A	67	ILE	0	-0.035	-0.021	9.809	-0.055	-0.055	0.000	0.000	0.000	0.000
65	A	68	ARG	1	0.893	0.955	10.594	-0.376	-0.376	0.000	0.000	0.000	0.000
66	A	69	ASN	0	0.012	-0.004	14.265	-0.051	-0.051	0.000	0.000	0.000	0.000
67	A	70	ALA	0	0.002	0.008	16.596	-0.027	-0.027	0.000	0.000	0.000	0.000
68	A	71	VAL	0	-0.008	-0.019	13.840	-0.027	-0.027	0.000	0.000	0.000	0.000
69	A	72	HIS	0	-0.016	0.003	17.073	-0.027	-0.027	0.000	0.000	0.000	0.000
70	A	73	GLN	0	-0.025	-0.015	19.213	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	74	ILE	0	-0.112	-0.045	19.148	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	75	ILE	0	-0.033	-0.022	17.360	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	76	GLU	-1	-0.958	-0.963	21.491	0.031	0.031	0.000	0.000	0.000	0.000
74	A	77	LYS	1	0.886	0.936	19.979	-0.018	-0.018	0.000	0.000	0.000	0.000
75	A	78	GLU	-1	-0.902	-0.954	16.391	0.134	0.134	0.000	0.000	0.000	0.000
76	A	79	PRO	0	-0.017	-0.001	13.684	-0.023	-0.023	0.000	0.000	0.000	0.000
77	A	80	THR	0	-0.006	-0.007	12.680	0.012	0.012	0.000	0.000	0.000	0.000
78	A	81	ALA	0	0.024	0.003	7.319	0.041	0.041	0.000	0.000	0.000	0.000
79	A	82	GLU	-1	-0.910	-0.963	7.966	-0.306	-0.306	0.000	0.000	0.000	0.000
80	A	83	GLU	-1	-0.720	-0.817	9.717	0.048	0.048	0.000	0.000	0.000	0.000
81	A	84	ILE	0	0.002	0.001	7.747	0.014	0.014	0.000	0.000	0.000	0.000
82	A	85	ASN	0	0.028	0.005	4.848	0.257	0.386	0.000	-0.006	-0.123	0.000
83	A	86	GLN	0	0.001	0.004	7.342	0.001	0.001	0.000	0.000	0.000	0.000
84	A	87	VAL	0	-0.011	-0.002	10.663	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	88	ALA	0	0.045	0.030	7.061	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	89	ALA	0	0.008	0.005	8.118	-0.015	-0.015	0.000	0.000	0.000	0.000
87	A	90	ARG	1	0.788	0.877	9.194	-0.056	-0.056	0.000	0.000	0.000	0.000
88	A	91	LEU	0	0.035	0.018	11.688	-0.026	-0.026	0.000	0.000	0.000	0.000
89	A	92	ALA	0	0.037	0.027	9.163	-0.018	-0.018	0.000	0.000	0.000	0.000
90	A	93	SER	0	-0.139	-0.071	11.314	-0.048	-0.048	0.000	0.000	0.000	0.000
91	A	94	VAL	0	-0.050	-0.032	13.998	-0.024	-0.024	0.000	0.000	0.000	0.000
92	A	95	GLY	0	-0.026	-0.009	14.469	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	96	TRP	0	-0.043	-0.026	14.394	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	97	PRO	0	0.003	0.000	12.801	0.060	0.060	0.000	0.000	0.000	0.000
95	A	98	LEU	0	0.003	0.009	7.876	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	99	ALA	0	-0.043	-0.030	10.554	0.016	0.016	0.000	0.000	0.000	0.000
97	A	100	VAL	0	-0.044	-0.015	4.169	0.088	0.159	0.002	-0.033	-0.039	0.000
98	A	101	NME	0	0.005	0.007	5.676	0.189	0.189	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ACE )