FMO DATABASE

FMODB ID: 2K6YR

Calculation Name: 1FXK-A-Xray307

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1FXK

Chain ID: A

ChEMBL ID:

UniProt ID: O27646

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:

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	107
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-742189.573805
FMO2-HF: Nuclear repulsion	697835.548398
FMO2-HF: Total energy	-44354.025407
FMO2-MP2: Total energy	-44482.133775

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:5:GLN )

Summations of interaction energy for fragment #1(A:5:GLN )

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.
-8.374	-2.698	2.173	-2.873	-4.977	0.011

Interaction energy analysis for fragmet #1(A:5:GLN )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : -0.018

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	7	VAL	0	0.148	0.053	3.795	-0.606	1.047	-0.016	-0.748	-0.889	0.003
4	A	8	GLN	0	-0.041	-0.012	5.873	0.727	0.727	0.000	0.000	0.000	0.000
5	A	9	HIS	0	-0.007	-0.009	3.390	0.311	0.698	0.015	-0.070	-0.332	0.000
6	A	10	GLN	0	0.015	0.012	2.123	-1.114	0.436	2.013	-1.135	-2.428	-0.002
7	A	11	LEU	0	0.031	0.010	4.669	0.396	0.493	0.000	-0.017	-0.080	0.000
8	A	12	ALA	0	0.006	0.003	7.396	-0.005	-0.005	0.000	0.000	0.000	0.000
9	A	13	GLN	0	-0.016	-0.008	2.869	-2.576	-1.110	0.147	-0.759	-0.855	0.009
10	A	14	PHE	0	0.007	0.019	8.053	-0.473	-0.473	0.000	0.000	0.000	0.000
11	A	15	GLN	0	0.031	0.001	9.740	-0.301	-0.301	0.000	0.000	0.000	0.000
12	A	16	GLN	0	-0.017	0.015	10.235	0.148	0.148	0.000	0.000	0.000	0.000
13	A	17	LEU	0	0.013	-0.012	8.992	-0.241	-0.241	0.000	0.000	0.000	0.000
14	A	18	GLN	0	0.000	-0.002	12.681	-0.214	-0.214	0.000	0.000	0.000	0.000
15	A	19	GLN	0	-0.016	0.003	15.307	-0.105	-0.105	0.000	0.000	0.000	0.000
16	A	20	GLN	0	-0.052	-0.035	13.347	0.027	0.027	0.000	0.000	0.000	0.000
17	A	21	ALA	0	0.013	-0.003	16.637	-0.093	-0.093	0.000	0.000	0.000	0.000
18	A	22	GLN	0	0.005	0.008	18.383	-0.102	-0.102	0.000	0.000	0.000	0.000
19	A	23	ALA	0	0.025	0.012	20.525	-0.055	-0.055	0.000	0.000	0.000	0.000
20	A	24	ILE	0	-0.019	-0.019	18.769	-0.041	-0.041	0.000	0.000	0.000	0.000
21	A	25	SER	0	0.023	0.018	22.533	-0.054	-0.054	0.000	0.000	0.000	0.000
22	A	26	VAL	0	0.006	0.012	24.592	-0.037	-0.037	0.000	0.000	0.000	0.000
23	A	27	GLN	0	-0.073	-0.046	24.155	-0.021	-0.021	0.000	0.000	0.000	0.000
24	A	28	LYS	1	0.889	0.944	26.067	-0.328	-0.328	0.000	0.000	0.000	0.000
25	A	29	GLN	0	0.050	0.037	28.209	-0.029	-0.029	0.000	0.000	0.000	0.000
26	A	30	THR	0	-0.022	-0.008	30.490	-0.022	-0.022	0.000	0.000	0.000	0.000
27	A	31	VAL	0	-0.019	-0.010	30.423	-0.016	-0.016	0.000	0.000	0.000	0.000
28	A	32	GLU	-1	-0.869	-0.927	31.311	0.214	0.214	0.000	0.000	0.000	0.000
29	A	33	MET	0	-0.075	-0.028	34.314	-0.015	-0.015	0.000	0.000	0.000	0.000
30	A	34	GLN	0	-0.004	-0.032	34.342	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	35	ILE	0	0.005	0.011	34.460	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	36	ASN	0	0.028	0.014	38.179	-0.016	-0.016	0.000	0.000	0.000	0.000
33	A	37	GLU	-1	-0.995	-0.987	40.047	0.144	0.144	0.000	0.000	0.000	0.000
34	A	38	THR	0	-0.021	-0.022	40.521	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	39	GLN	0	0.049	0.011	40.541	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	40	LYS	1	0.937	0.976	44.172	-0.117	-0.117	0.000	0.000	0.000	0.000
37	A	41	ALA	0	-0.024	-0.003	46.102	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	42	LEU	0	0.032	0.013	44.793	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	43	GLU	-1	-0.963	-0.972	47.377	0.092	0.092	0.000	0.000	0.000	0.000
40	A	44	GLU	-1	-1.003	-0.975	50.286	0.074	0.074	0.000	0.000	0.000	0.000
41	A	45	LEU	0	0.034	0.004	50.349	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	46	SER	0	-0.126	-0.084	52.592	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	47	ARG	1	0.914	0.952	53.164	-0.081	-0.081	0.000	0.000	0.000	0.000
44	A	48	ALA	0	-0.018	0.012	56.629	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	49	ALA	0	0.046	0.017	58.553	0.000	0.000	0.000	0.000	0.000	0.000
46	A	50	ASP	-1	-0.908	-0.971	59.554	0.061	0.061	0.000	0.000	0.000	0.000
47	A	51	ASP	-1	-0.982	-0.975	60.241	0.056	0.056	0.000	0.000	0.000	0.000
48	A	52	ALA	0	-0.051	-0.021	58.581	0.000	0.000	0.000	0.000	0.000	0.000
49	A	53	GLU	-1	-0.917	-0.917	59.457	0.065	0.065	0.000	0.000	0.000	0.000
50	A	54	VAL	0	0.006	-0.002	53.238	0.002	0.002	0.000	0.000	0.000	0.000
51	A	55	TYR	0	-0.073	-0.090	53.679	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	56	LYS	1	0.866	0.936	47.109	-0.095	-0.095	0.000	0.000	0.000	0.000
53	A	57	SER	0	-0.017	-0.019	46.007	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	58	SER	0	0.018	0.005	45.441	0.004	0.004	0.000	0.000	0.000	0.000
55	A	59	GLY	0	-0.023	-0.012	44.160	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	60	ASN	0	-0.011	-0.010	45.089	0.003	0.003	0.000	0.000	0.000	0.000
57	A	61	ILE	0	-0.018	-0.001	48.080	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	62	LEU	0	-0.011	-0.001	49.436	0.004	0.004	0.000	0.000	0.000	0.000
59	A	63	ILE	0	-0.011	-0.013	50.044	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	64	ARG	1	0.952	0.984	53.174	-0.063	-0.063	0.000	0.000	0.000	0.000
61	A	65	VAL	0	-0.006	-0.002	51.929	0.000	0.000	0.000	0.000	0.000	0.000
62	A	66	ALA	0	0.038	0.028	55.178	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	67	LYS	1	0.946	0.968	54.651	-0.065	-0.065	0.000	0.000	0.000	0.000
64	A	68	ASP	-1	-0.872	-0.922	53.626	0.069	0.069	0.000	0.000	0.000	0.000
65	A	69	GLU	-1	-0.926	-0.972	51.356	0.081	0.081	0.000	0.000	0.000	0.000
66	A	70	LEU	0	-0.026	-0.015	48.636	0.004	0.004	0.000	0.000	0.000	0.000
67	A	71	THR	0	-0.035	-0.038	48.806	0.005	0.005	0.000	0.000	0.000	0.000
68	A	72	GLU	-1	-0.900	-0.949	46.762	0.092	0.092	0.000	0.000	0.000	0.000
69	A	73	GLU	-1	-0.805	-0.878	45.858	0.101	0.101	0.000	0.000	0.000	0.000
70	A	74	LEU	0	-0.070	-0.049	44.236	0.008	0.008	0.000	0.000	0.000	0.000
71	A	75	GLN	0	-0.034	-0.019	43.465	0.005	0.005	0.000	0.000	0.000	0.000
72	A	76	GLU	-1	-0.892	-0.935	42.073	0.109	0.109	0.000	0.000	0.000	0.000
73	A	77	LYS	1	0.888	0.942	39.243	-0.133	-0.133	0.000	0.000	0.000	0.000
74	A	78	LEU	0	-0.008	-0.010	38.667	0.012	0.012	0.000	0.000	0.000	0.000
75	A	79	GLU	-1	-0.846	-0.913	38.103	0.118	0.118	0.000	0.000	0.000	0.000
76	A	80	THR	0	-0.056	-0.018	34.813	0.011	0.011	0.000	0.000	0.000	0.000
77	A	81	LEU	0	-0.053	-0.035	34.127	0.017	0.017	0.000	0.000	0.000	0.000
78	A	82	GLN	0	0.082	0.039	33.379	0.012	0.012	0.000	0.000	0.000	0.000
79	A	83	LEU	0	-0.026	0.004	31.025	0.013	0.013	0.000	0.000	0.000	0.000
80	A	84	ARG	1	0.904	0.949	25.518	-0.282	-0.282	0.000	0.000	0.000	0.000
81	A	85	GLU	-1	-0.844	-0.944	28.649	0.229	0.229	0.000	0.000	0.000	0.000
82	A	86	LYS	1	0.994	1.008	28.433	-0.169	-0.169	0.000	0.000	0.000	0.000
83	A	87	THR	0	-0.162	-0.090	24.970	0.020	0.020	0.000	0.000	0.000	0.000
84	A	88	ILE	0	-0.022	-0.022	24.272	0.039	0.039	0.000	0.000	0.000	0.000
85	A	89	GLU	-1	-0.825	-0.902	23.446	0.294	0.294	0.000	0.000	0.000	0.000
86	A	90	ARG	1	0.930	0.973	22.210	-0.253	-0.253	0.000	0.000	0.000	0.000
87	A	91	GLN	0	-0.025	-0.021	19.241	0.081	0.081	0.000	0.000	0.000	0.000
88	A	92	GLU	-1	-0.840	-0.911	18.696	0.490	0.490	0.000	0.000	0.000	0.000
89	A	93	GLU	-1	-0.884	-0.945	18.936	0.472	0.472	0.000	0.000	0.000	0.000
90	A	94	ARG	1	0.795	0.889	15.240	-0.541	-0.541	0.000	0.000	0.000	0.000
91	A	95	VAL	0	-0.032	-0.017	14.255	0.144	0.144	0.000	0.000	0.000	0.000
92	A	96	MET	0	0.045	0.038	14.079	0.156	0.156	0.000	0.000	0.000	0.000
93	A	97	LYS	1	0.973	0.978	14.366	-0.372	-0.372	0.000	0.000	0.000	0.000
94	A	98	LYS	1	0.975	0.975	10.218	-1.192	-1.192	0.000	0.000	0.000	0.000
95	A	99	LEU	0	-0.019	0.007	9.947	0.398	0.398	0.000	0.000	0.000	0.000
96	A	100	GLN	0	-0.028	-0.018	11.314	0.039	0.039	0.000	0.000	0.000	0.000
97	A	101	GLU	-1	-0.927	-0.964	9.116	0.958	0.958	0.000	0.000	0.000	0.000
98	A	102	MET	0	-0.035	-0.007	3.461	-0.869	-0.346	0.014	-0.144	-0.393	0.001
99	A	103	GLN	0	-0.037	-0.027	7.787	-0.216	-0.216	0.000	0.000	0.000	0.000
100	A	104	VAL	0	0.037	0.018	10.666	-0.234	-0.234	0.000	0.000	0.000	0.000
101	A	105	ASN	0	0.002	-0.002	5.243	-1.239	-1.239	0.000	0.000	0.000	0.000
102	A	106	ILE	0	-0.031	-0.011	6.462	-0.617	-0.617	0.000	0.000	0.000	0.000
103	A	107	GLN	0	-0.062	-0.050	7.907	-0.394	-0.394	0.000	0.000	0.000	0.000
104	A	108	GLU	-1	-0.947	-0.973	9.973	-0.548	-0.548	0.000	0.000	0.000	0.000
105	A	109	ALA	0	-0.030	0.009	6.395	-0.313	-0.313	0.000	0.000	0.000	0.000
106	A	110	MET	0	-0.133	-0.076	8.411	-0.011	-0.011	0.000	0.000	0.000	0.000
107	A	111	LYS	0	0.008	0.035	11.309	-0.348	-0.348	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:GLN )