FMO DATABASE

FMODB ID: ZY2ZN

Calculation Name: 4QYB-A-Xray322

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4QYB

Chain ID: A

ChEMBL ID:

UniProt ID: B4EGA9

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	121
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-880630.865012
FMO2-HF: Nuclear repulsion	835905.534959
FMO2-HF: Total energy	-44725.330053
FMO2-MP2: Total energy	-44855.193265

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:-2:ACE )

Summations of interaction energy for fragment #1(A:-2: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.
-0.112	1.014	-0.005	-0.489	-0.629	-0.001

Interaction energy analysis for fragmet #1(A:-2:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : -0.016

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	0	HIS	0	0.039	0.034	3.846	0.613	1.673	-0.005	-0.482	-0.572	-0.001
4	A	1	MET	0	0.006	0.001	4.823	0.310	0.376	0.000	-0.007	-0.057	0.000
5	A	2	GLN	0	0.043	0.023	7.336	0.017	0.017	0.000	0.000	0.000	0.000
6	A	3	VAL	0	0.044	0.000	9.664	-0.004	-0.004	0.000	0.000	0.000	0.000
7	A	4	GLN	0	-0.084	-0.043	12.329	-0.025	-0.025	0.000	0.000	0.000	0.000
8	A	5	ASP	-1	-0.906	-0.956	9.729	0.408	0.408	0.000	0.000	0.000	0.000
9	A	6	LEU	0	-0.056	-0.006	11.994	-0.019	-0.019	0.000	0.000	0.000	0.000
10	A	7	THR	0	-0.014	-0.023	13.643	0.017	0.017	0.000	0.000	0.000	0.000
11	A	8	GLY	0	0.013	0.012	15.816	-0.022	-0.022	0.000	0.000	0.000	0.000
12	A	9	ALA	0	0.087	0.040	17.892	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	10	ALA	0	0.071	0.043	13.589	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	11	LEU	0	-0.044	-0.016	15.663	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	12	ASP	-1	-0.833	-0.904	17.186	-0.037	-0.037	0.000	0.000	0.000	0.000
16	A	13	TYR	0	0.048	0.015	16.732	0.005	0.005	0.000	0.000	0.000	0.000
17	A	14	TRP	0	0.037	0.019	13.209	0.013	0.013	0.000	0.000	0.000	0.000
18	A	15	VAL	0	-0.013	-0.003	18.351	0.006	0.006	0.000	0.000	0.000	0.000
19	A	16	ALA	0	0.009	0.005	21.659	0.003	0.003	0.000	0.000	0.000	0.000
20	A	17	THR	0	-0.028	-0.019	19.718	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	18	ALA	0	-0.063	-0.032	21.423	0.002	0.002	0.000	0.000	0.000	0.000
22	A	19	GLU	-1	-0.891	-0.933	22.996	-0.032	-0.032	0.000	0.000	0.000	0.000
23	A	20	GLY	0	-0.040	-0.005	25.351	0.004	0.004	0.000	0.000	0.000	0.000
24	A	21	HIS	0	-0.078	-0.047	25.636	0.007	0.007	0.000	0.000	0.000	0.000
25	A	22	GLU	-1	-0.871	-0.951	26.309	-0.078	-0.078	0.000	0.000	0.000	0.000
26	A	23	VAL	0	-0.103	-0.066	24.794	0.001	0.001	0.000	0.000	0.000	0.000
27	A	24	PRO	0	0.040	0.040	21.283	0.004	0.004	0.000	0.000	0.000	0.000
28	A	25	ARG	1	0.910	0.949	20.407	0.109	0.109	0.000	0.000	0.000	0.000
29	A	26	ALA	0	0.023	-0.009	17.076	0.017	0.017	0.000	0.000	0.000	0.000
30	A	27	ASP	-1	-0.882	-0.915	17.885	-0.128	-0.128	0.000	0.000	0.000	0.000
31	A	28	ALA	0	0.004	-0.016	18.965	0.008	0.008	0.000	0.000	0.000	0.000
32	A	29	SER	0	-0.077	-0.041	19.825	0.011	0.011	0.000	0.000	0.000	0.000
33	A	30	GLY	0	0.035	0.013	21.711	0.011	0.011	0.000	0.000	0.000	0.000
34	A	31	CYS	0	-0.058	0.000	20.900	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	32	THR	0	-0.046	-0.021	22.480	0.010	0.010	0.000	0.000	0.000	0.000
36	A	33	SER	0	0.038	0.022	24.520	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	34	ILE	0	-0.012	0.005	26.903	0.007	0.007	0.000	0.000	0.000	0.000
38	A	35	ARG	1	0.869	0.936	29.542	0.037	0.037	0.000	0.000	0.000	0.000
39	A	36	GLU	-1	-0.919	-0.972	31.339	-0.032	-0.032	0.000	0.000	0.000	0.000
40	A	37	PRO	0	0.010	0.023	34.298	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	38	GLY	0	0.003	0.003	36.001	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	39	GLY	0	-0.006	-0.009	34.987	0.004	0.004	0.000	0.000	0.000	0.000
43	A	40	VAL	0	-0.031	-0.019	33.809	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	41	PRO	0	0.009	0.001	29.361	0.001	0.001	0.000	0.000	0.000	0.000
45	A	42	THR	0	-0.061	-0.030	29.853	0.005	0.005	0.000	0.000	0.000	0.000
46	A	43	PRO	0	0.023	-0.003	27.350	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	44	PHE	0	0.019	0.026	24.386	0.005	0.005	0.000	0.000	0.000	0.000
48	A	45	ALA	0	0.023	0.021	24.135	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	46	PRO	0	0.048	0.027	23.397	0.009	0.009	0.000	0.000	0.000	0.000
50	A	47	SER	0	-0.034	-0.056	21.345	0.011	0.011	0.000	0.000	0.000	0.000
51	A	48	SER	0	-0.051	-0.039	23.259	0.009	0.009	0.000	0.000	0.000	0.000
52	A	49	SER	0	-0.009	0.001	25.420	0.005	0.005	0.000	0.000	0.000	0.000
53	A	50	TRP	0	0.055	0.005	28.688	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	51	ALA	0	-0.037	-0.009	31.109	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	52	ASP	-1	-0.799	-0.901	28.438	-0.029	-0.029	0.000	0.000	0.000	0.000
56	A	53	GLY	0	0.025	-0.002	27.991	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	54	GLY	0	-0.028	-0.022	28.617	0.002	0.002	0.000	0.000	0.000	0.000
58	A	55	PRO	0	-0.007	-0.012	31.747	0.001	0.001	0.000	0.000	0.000	0.000
59	A	56	ILE	0	0.007	0.016	27.045	0.000	0.000	0.000	0.000	0.000	0.000
60	A	57	VAL	0	-0.061	-0.037	28.652	0.001	0.001	0.000	0.000	0.000	0.000
61	A	58	GLU	-1	-0.967	-0.977	30.643	0.003	0.003	0.000	0.000	0.000	0.000
62	A	59	ARG	1	0.826	0.907	29.980	0.028	0.028	0.000	0.000	0.000	0.000
63	A	60	LEU	0	-0.011	-0.003	27.457	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	61	PRO	0	0.033	0.030	30.298	0.003	0.003	0.000	0.000	0.000	0.000
65	A	62	PHE	0	-0.025	-0.033	25.764	0.004	0.004	0.000	0.000	0.000	0.000
66	A	63	ALA	0	-0.027	-0.013	30.736	0.000	0.000	0.000	0.000	0.000	0.000
67	A	64	GLY	0	-0.036	-0.019	30.831	0.001	0.001	0.000	0.000	0.000	0.000
68	A	65	PHE	0	0.024	0.009	27.124	0.002	0.002	0.000	0.000	0.000	0.000
69	A	66	GLU	-1	-0.902	-0.951	28.886	0.049	0.049	0.000	0.000	0.000	0.000
70	A	67	ARG	1	0.948	0.972	28.575	-0.041	-0.041	0.000	0.000	0.000	0.000
71	A	68	ASP	-1	-0.810	-0.895	29.769	0.064	0.064	0.000	0.000	0.000	0.000
72	A	69	GLY	0	-0.007	-0.007	31.632	0.001	0.001	0.000	0.000	0.000	0.000
73	A	70	GLY	0	-0.065	-0.034	33.567	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	71	ARG	1	0.913	0.944	31.330	-0.049	-0.049	0.000	0.000	0.000	0.000
75	A	72	GLY	0	0.006	0.010	27.305	0.003	0.003	0.000	0.000	0.000	0.000
76	A	73	ALA	0	-0.009	-0.009	23.285	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	74	TRP	0	-0.011	0.000	24.646	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	75	ARG	1	0.865	0.947	23.926	-0.060	-0.060	0.000	0.000	0.000	0.000
79	A	76	ALA	0	-0.008	-0.008	24.261	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	77	VAL	0	0.016	0.001	25.324	0.003	0.003	0.000	0.000	0.000	0.000
81	A	78	LEU	0	0.017	0.022	25.283	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	79	HIS	0	-0.054	-0.037	27.826	0.004	0.004	0.000	0.000	0.000	0.000
83	A	80	ARG	1	0.987	0.995	25.566	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	81	ALA	0	0.011	0.006	30.210	0.001	0.001	0.000	0.000	0.000	0.000
85	A	82	VAL	0	0.026	0.014	33.338	0.002	0.002	0.000	0.000	0.000	0.000
86	A	83	PRO	0	-0.032	-0.006	36.355	0.002	0.002	0.000	0.000	0.000	0.000
87	A	84	ALA	0	0.062	0.023	36.316	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	85	ALA	0	-0.029	-0.018	38.459	0.001	0.001	0.000	0.000	0.000	0.000
89	A	86	GLY	0	-0.028	-0.018	40.179	0.001	0.001	0.000	0.000	0.000	0.000
90	A	87	GLU	-1	-0.908	-0.943	33.724	0.016	0.016	0.000	0.000	0.000	0.000
91	A	88	ARG	1	0.915	0.937	33.747	-0.017	-0.017	0.000	0.000	0.000	0.000
92	A	89	CYS	0	-0.010	0.016	28.872	0.003	0.003	0.000	0.000	0.000	0.000
93	A	90	THR	0	-0.055	-0.045	26.931	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	91	PHE	0	0.010	0.028	21.984	0.002	0.002	0.000	0.000	0.000	0.000
95	A	92	ASN	0	0.036	0.007	22.641	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	93	GLN	0	0.066	0.050	17.428	0.027	0.027	0.000	0.000	0.000	0.000
97	A	94	SER	0	0.021	0.000	19.681	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	95	GLY	0	0.031	0.008	19.434	0.005	0.005	0.000	0.000	0.000	0.000
99	A	96	PRO	0	-0.020	-0.001	19.701	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	97	THR	0	-0.005	0.000	22.710	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	98	LEU	0	0.026	0.020	24.384	0.002	0.002	0.000	0.000	0.000	0.000
102	A	99	LEU	0	0.020	0.012	25.358	0.000	0.000	0.000	0.000	0.000	0.000
103	A	100	ILE	0	0.012	0.018	19.253	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	101	ALA	0	-0.012	0.001	20.877	0.000	0.000	0.000	0.000	0.000	0.000
105	A	102	ALA	0	0.017	0.006	22.236	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	103	MET	0	0.012	0.022	21.409	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	104	ARG	1	0.867	0.923	15.783	-0.103	-0.103	0.000	0.000	0.000	0.000
108	A	105	THR	0	-0.026	-0.031	19.045	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	106	LEU	0	-0.008	0.013	21.537	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	107	VAL	0	0.031	0.026	16.335	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	108	ALA	0	0.019	0.012	17.655	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	109	SER	0	-0.138	-0.086	18.609	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	110	THR	0	-0.048	-0.016	20.871	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	111	PHE	0	-0.038	-0.042	16.049	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	112	GLY	0	-0.020	0.015	16.180	-0.015	-0.015	0.000	0.000	0.000	0.000
116	A	113	ASP	-1	-0.893	-0.955	12.688	0.065	0.065	0.000	0.000	0.000	0.000
117	A	114	ASP	-1	-0.999	-0.992	9.034	-0.178	-0.178	0.000	0.000	0.000	0.000
118	A	115	VAL	0	0.022	0.007	10.249	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	116	PRO	0	-0.036	-0.014	9.576	-0.077	-0.077	0.000	0.000	0.000	0.000
120	A	117	ASP	-1	-0.947	-0.979	6.858	-0.553	-0.553	0.000	0.000	0.000	0.000
121	A	118	LEU	-1	-0.982	-0.983	8.984	-0.401	-0.401	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:ACE )