FMO DATABASE

FMODB ID: GQMY1

Calculation Name: 3OFE-A-Xray313

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3OFE

Chain ID: A

ChEMBL ID:

UniProt ID: Q8T9B6

Base Structure: X-ray

Registration Date: 2021-09-06

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:

Apendix: None

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	82
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-587797.554067
FMO2-HF: Nuclear repulsion	554104.14166
FMO2-HF: Total energy	-33693.412407
FMO2-MP2: Total energy	-33791.250517

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:91:ACE )

Summations of interaction energy for fragment #1(A:91: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.
-1.188	0.43	0	-0.782	-0.836	-0.002

Interaction energy analysis for fragmet #1(A:91:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : -0.006

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].	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	93	THR	0	-0.011	0.028	3.639	-0.090	1.528	-0.782	-0.836	-0.002
4	A	94	LEU	0	0.030	0.025	5.736	-0.040	-0.040	0.000	0.000	0.000
5	A	95	MET	0	-0.042	-0.011	8.515	0.078	0.078	0.000	0.000	0.000
6	A	96	THR	0	-0.019	-0.005	11.190	-0.024	-0.024	0.000	0.000	0.000
7	A	97	PHE	0	0.013	-0.011	14.738	0.030	0.030	0.000	0.000	0.000
8	A	98	VAL	0	0.050	0.027	18.240	-0.013	-0.013	0.000	0.000	0.000
9	A	99	SER	0	0.011	0.001	20.941	0.017	0.017	0.000	0.000	0.000
10	A	100	VAL	0	-0.011	0.004	24.509	-0.006	-0.006	0.000	0.000	0.000
11	A	101	THR	0	-0.020	-0.004	27.765	0.005	0.005	0.000	0.000	0.000
12	A	102	GLY	0	0.009	0.001	31.125	0.003	0.003	0.000	0.000	0.000
13	A	103	ASN	0	-0.043	-0.033	33.375	0.001	0.001	0.000	0.000	0.000
14	A	104	PRO	0	-0.002	0.015	30.190	0.002	0.002	0.000	0.000	0.000
15	A	105	THR	0	0.046	0.024	32.437	0.003	0.003	0.000	0.000	0.000
16	A	106	ARG	1	0.924	0.949	25.481	-0.030	-0.030	0.000	0.000	0.000
17	A	107	GLU	-1	-0.900	-0.947	28.449	0.012	0.012	0.000	0.000	0.000
18	A	108	GLU	-1	-0.897	-0.950	30.118	-0.010	-0.010	0.000	0.000	0.000
19	A	109	SER	0	0.027	-0.020	26.634	-0.006	-0.006	0.000	0.000	0.000
20	A	110	ASP	-1	-0.846	-0.886	24.674	0.006	0.006	0.000	0.000	0.000
21	A	111	THR	0	-0.018	-0.009	25.580	-0.004	-0.004	0.000	0.000	0.000
22	A	112	ILE	0	-0.017	-0.012	27.243	-0.005	-0.005	0.000	0.000	0.000
23	A	113	THR	0	-0.007	-0.011	22.382	-0.005	-0.005	0.000	0.000	0.000
24	A	114	LYS	1	0.980	0.989	22.495	-0.010	-0.010	0.000	0.000	0.000
25	A	115	LEU	0	0.010	0.025	23.478	-0.006	-0.006	0.000	0.000	0.000
26	A	116	TRP	0	0.028	0.006	22.879	-0.008	-0.008	0.000	0.000	0.000
27	A	117	GLN	0	0.014	0.006	17.071	-0.005	-0.005	0.000	0.000	0.000
28	A	118	THR	0	-0.057	-0.034	19.863	-0.008	-0.008	0.000	0.000	0.000
29	A	119	SER	0	-0.039	-0.011	22.352	-0.006	-0.006	0.000	0.000	0.000
30	A	120	LEU	0	0.022	0.021	17.934	-0.008	-0.008	0.000	0.000	0.000
31	A	121	TRP	0	0.004	0.009	14.800	-0.021	-0.021	0.000	0.000	0.000
32	A	122	ASN	0	-0.067	-0.042	19.061	-0.005	-0.005	0.000	0.000	0.000
33	A	123	ASN	0	-0.073	-0.034	20.887	0.004	0.004	0.000	0.000	0.000
34	A	124	HIS	0	-0.036	-0.018	17.582	-0.023	-0.023	0.000	0.000	0.000
35	A	125	ILE	0	0.010	0.017	14.812	-0.042	-0.042	0.000	0.000	0.000
36	A	126	GLN	0	-0.022	-0.009	12.761	0.030	0.030	0.000	0.000	0.000
37	A	127	ALA	0	0.011	-0.003	12.345	-0.051	-0.051	0.000	0.000	0.000
38	A	128	GLU	-1	-0.895	-0.932	10.931	0.211	0.211	0.000	0.000	0.000
39	A	129	ARG	1	0.805	0.886	14.144	-0.011	-0.011	0.000	0.000	0.000
40	A	130	TYR	0	-0.040	-0.037	13.041	0.016	0.016	0.000	0.000	0.000
41	A	131	MET	0	-0.004	0.020	18.670	-0.013	-0.013	0.000	0.000	0.000
42	A	132	VAL	0	-0.055	-0.030	18.887	0.011	0.011	0.000	0.000	0.000
43	A	133	ASP	-1	-0.813	-0.894	22.116	0.017	0.017	0.000	0.000	0.000
44	A	134	ASP	-1	-0.844	-0.925	25.569	0.014	0.014	0.000	0.000	0.000
45	A	135	ASN	0	-0.026	0.005	27.534	-0.001	-0.001	0.000	0.000	0.000
46	A	136	ARG	1	0.859	0.930	21.499	-0.008	-0.008	0.000	0.000	0.000
47	A	137	ALA	0	0.028	0.001	20.250	0.011	0.011	0.000	0.000	0.000
48	A	138	ILE	0	-0.024	-0.011	14.097	-0.011	-0.011	0.000	0.000	0.000
49	A	139	PHE	0	0.003	0.003	15.475	0.016	0.016	0.000	0.000	0.000
50	A	140	LEU	0	-0.014	-0.004	8.551	-0.032	-0.032	0.000	0.000	0.000
51	A	141	PHE	0	0.038	0.012	10.828	0.025	0.025	0.000	0.000	0.000
52	A	142	LYS	1	0.912	0.948	7.633	-0.124	-0.124	0.000	0.000	0.000
53	A	143	ASP	-1	-0.781	-0.877	6.641	-1.319	-1.319	0.000	0.000	0.000
54	A	144	GLY	0	0.030	-0.005	7.673	0.194	0.194	0.000	0.000	0.000
55	A	145	THR	0	-0.103	-0.061	9.315	0.175	0.175	0.000	0.000	0.000
56	A	146	GLN	0	0.053	0.014	11.742	0.076	0.076	0.000	0.000	0.000
57	A	147	ALA	0	-0.029	0.003	12.408	0.069	0.069	0.000	0.000	0.000
58	A	148	TRP	0	-0.013	-0.027	12.553	0.042	0.042	0.000	0.000	0.000
59	A	149	ASP	-1	-0.829	-0.899	17.373	-0.225	-0.225	0.000	0.000	0.000
60	A	150	ALA	0	-0.037	-0.025	16.899	0.030	0.030	0.000	0.000	0.000
61	A	151	LYS	1	0.811	0.896	18.434	0.181	0.181	0.000	0.000	0.000
62	A	152	ASP	-1	-0.830	-0.902	20.143	-0.140	-0.140	0.000	0.000	0.000
63	A	153	PHE	0	0.006	0.009	22.321	0.015	0.015	0.000	0.000	0.000
64	A	154	LEU	0	-0.040	-0.039	19.255	0.014	0.014	0.000	0.000	0.000
65	A	155	ILE	0	-0.020	-0.030	23.383	0.010	0.010	0.000	0.000	0.000
66	A	156	GLU	-1	-0.906	-0.930	25.781	-0.071	-0.071	0.000	0.000	0.000
67	A	157	GLN	0	-0.134	-0.048	26.257	0.012	0.012	0.000	0.000	0.000
68	A	158	GLU	-1	-0.882	-0.945	28.845	-0.035	-0.035	0.000	0.000	0.000
69	A	159	ARG	1	0.845	0.896	30.300	0.025	0.025	0.000	0.000	0.000
70	A	160	CYS	0	0.002	0.026	24.506	0.002	0.002	0.000	0.000	0.000
71	A	161	LYS	1	0.937	0.955	27.021	0.024	0.024	0.000	0.000	0.000
72	A	162	GLY	0	0.078	0.044	24.988	0.000	0.000	0.000	0.000	0.000
73	A	163	VAL	0	-0.042	-0.020	18.697	0.002	0.002	0.000	0.000	0.000
74	A	164	THR	0	-0.023	-0.005	18.039	-0.001	-0.001	0.000	0.000	0.000
75	A	165	ILE	0	0.018	-0.007	14.040	-0.005	-0.005	0.000	0.000	0.000
76	A	166	GLU	-1	-0.924	-0.957	12.192	-0.225	-0.225	0.000	0.000	0.000
77	A	167	ASN	0	-0.043	-0.042	15.203	0.020	0.020	0.000	0.000	0.000
78	A	168	LYS	1	0.896	0.973	16.780	0.185	0.185	0.000	0.000	0.000
79	A	169	GLU	-1	-0.934	-0.975	20.027	-0.059	-0.059	0.000	0.000	0.000
80	A	170	TYR	0	-0.049	-0.035	18.991	-0.011	-0.011	0.000	0.000	0.000
81	A	171	PRO	0	-0.033	-0.028	23.966	0.001	0.001	0.000	0.000	0.000
82	A	172	GLY	-1	-0.885	-0.925	27.171	-0.060	-0.060	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:91:ACE )