FMO DATABASE

FMODB ID: VQ811

Calculation Name: 2Z69-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Z69

Chain ID: A

ChEMBL ID:

UniProt ID: Q51441

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

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. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	153
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1448208.275454
FMO2-HF: Nuclear repulsion	1386997.254258
FMO2-HF: Total energy	-61211.021196
FMO2-MP2: Total energy	-61390.102198

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:GLY)

Summations of interaction energy for fragment #1(A:-2:GLY)

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.
3.148	5.324	1.255	-1.255	-2.177	0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.077 / q_NPA : 0.020

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	0.054	0.009	3.723	0.345	1.882	0.005	-0.751	-0.791	0.000
4	A	1	MET	0	-0.004	-0.006	2.427	1.194	1.724	1.217	-0.802	-0.946	0.002
5	A	2	GLU	-1	-0.892	-0.937	3.038	-1.004	-0.952	0.034	0.306	-0.392	-0.001
6	A	3	PHE	0	0.032	0.006	4.324	0.203	0.260	-0.001	-0.008	-0.048	0.000
7	A	4	GLN	0	0.057	0.016	6.113	0.032	0.032	0.000	0.000	0.000	0.000
8	A	5	ARG	1	0.869	0.918	6.921	1.304	1.304	0.000	0.000	0.000	0.000
9	A	6	VAL	0	-0.035	0.005	8.451	0.050	0.050	0.000	0.000	0.000	0.000
10	A	7	HIS	1	0.882	0.938	10.147	0.133	0.133	0.000	0.000	0.000	0.000
11	A	8	GLN	0	0.076	0.051	11.710	0.051	0.051	0.000	0.000	0.000	0.000
12	A	9	GLN	0	0.004	0.001	13.356	0.030	0.030	0.000	0.000	0.000	0.000
13	A	10	LEU	0	-0.019	0.000	16.043	0.015	0.015	0.000	0.000	0.000	0.000
14	A	11	LEU	0	0.036	0.042	13.374	0.012	0.012	0.000	0.000	0.000	0.000
15	A	12	GLN	0	-0.002	-0.003	16.142	0.015	0.015	0.000	0.000	0.000	0.000
16	A	13	SER	0	-0.071	-0.053	18.719	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	14	HIS	0	0.024	0.011	20.850	0.004	0.004	0.000	0.000	0.000	0.000
18	A	15	HIS	0	0.043	0.000	21.846	0.005	0.005	0.000	0.000	0.000	0.000
19	A	16	LEU	0	-0.007	0.012	21.881	0.003	0.003	0.000	0.000	0.000	0.000
20	A	17	PHE	0	-0.024	-0.031	17.246	0.017	0.017	0.000	0.000	0.000	0.000
21	A	18	GLU	-1	-0.957	-0.974	18.708	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	19	PRO	0	0.040	0.043	20.753	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	20	LEU	0	-0.082	-0.024	16.424	0.008	0.008	0.000	0.000	0.000	0.000
24	A	21	SER	0	0.055	0.030	17.540	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	22	PRO	0	0.025	-0.009	13.752	0.022	0.022	0.000	0.000	0.000	0.000
26	A	23	VAL	0	0.055	0.016	12.596	0.025	0.025	0.000	0.000	0.000	0.000
27	A	24	GLN	0	0.056	0.052	13.027	0.055	0.055	0.000	0.000	0.000	0.000
28	A	25	LEU	0	0.014	0.009	12.021	0.042	0.042	0.000	0.000	0.000	0.000
29	A	26	GLN	0	0.001	0.000	7.807	-0.044	-0.044	0.000	0.000	0.000	0.000
30	A	27	GLU	-1	-0.953	-0.982	9.498	0.646	0.646	0.000	0.000	0.000	0.000
31	A	28	LEU	0	-0.056	-0.021	11.763	0.053	0.053	0.000	0.000	0.000	0.000
32	A	29	LEU	0	-0.044	-0.041	9.140	0.014	0.014	0.000	0.000	0.000	0.000
33	A	30	ALA	0	-0.015	0.023	7.626	0.103	0.103	0.000	0.000	0.000	0.000
34	A	31	SER	0	-0.054	-0.029	8.586	0.096	0.096	0.000	0.000	0.000	0.000
35	A	32	SER	0	-0.045	-0.036	10.725	-0.148	-0.148	0.000	0.000	0.000	0.000
36	A	33	ASP	-1	-0.846	-0.898	10.399	0.491	0.491	0.000	0.000	0.000	0.000
37	A	34	LEU	0	-0.077	-0.038	12.106	-0.060	-0.060	0.000	0.000	0.000	0.000
38	A	35	VAL	0	0.000	0.005	13.784	0.013	0.013	0.000	0.000	0.000	0.000
39	A	36	ASN	0	0.017	-0.003	16.513	-0.029	-0.029	0.000	0.000	0.000	0.000
40	A	37	LEU	0	-0.016	-0.010	19.305	0.012	0.012	0.000	0.000	0.000	0.000
41	A	38	ASP	-1	-0.812	-0.909	22.832	0.028	0.028	0.000	0.000	0.000	0.000
42	A	39	LYS	1	0.897	0.935	25.906	-0.014	-0.014	0.000	0.000	0.000	0.000
43	A	40	GLY	0	-0.026	-0.015	29.208	0.001	0.001	0.000	0.000	0.000	0.000
44	A	41	ALA	0	0.051	0.040	26.011	0.003	0.003	0.000	0.000	0.000	0.000
45	A	42	TYR	0	-0.022	-0.033	27.560	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	43	VAL	0	-0.009	0.009	22.857	0.007	0.007	0.000	0.000	0.000	0.000
47	A	44	PHE	0	0.027	0.016	24.280	0.012	0.012	0.000	0.000	0.000	0.000
48	A	45	ARG	1	0.931	0.951	26.931	-0.078	-0.078	0.000	0.000	0.000	0.000
49	A	46	GLN	0	-0.097	-0.015	30.575	0.006	0.006	0.000	0.000	0.000	0.000
50	A	47	GLY	0	0.039	0.025	33.220	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	48	GLU	-1	-0.964	-0.972	26.644	0.139	0.139	0.000	0.000	0.000	0.000
52	A	49	PRO	0	0.014	0.005	27.037	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	50	ALA	0	0.004	-0.002	26.351	0.006	0.006	0.000	0.000	0.000	0.000
54	A	51	HIS	0	-0.003	-0.009	21.714	0.010	0.010	0.000	0.000	0.000	0.000
55	A	52	ALA	0	-0.038	-0.007	19.959	0.026	0.026	0.000	0.000	0.000	0.000
56	A	53	PHE	0	0.016	0.031	19.569	-0.023	-0.023	0.000	0.000	0.000	0.000
57	A	54	TYR	0	0.031	0.001	19.909	0.027	0.027	0.000	0.000	0.000	0.000
58	A	55	TYR	0	0.042	0.030	18.822	-0.015	-0.015	0.000	0.000	0.000	0.000
59	A	56	LEU	0	-0.021	-0.004	20.211	0.005	0.005	0.000	0.000	0.000	0.000
60	A	57	ILE	0	-0.047	-0.019	16.604	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	58	SER	0	0.010	0.009	21.146	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	59	GLY	0	0.008	-0.004	23.518	0.009	0.009	0.000	0.000	0.000	0.000
63	A	60	CYS	0	-0.018	-0.026	26.306	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	61	VAL	0	0.030	0.026	25.528	0.004	0.004	0.000	0.000	0.000	0.000
65	A	62	LYS	1	0.928	0.978	28.807	-0.039	-0.039	0.000	0.000	0.000	0.000
66	A	63	ILE	0	0.034	0.008	28.975	0.006	0.006	0.000	0.000	0.000	0.000
67	A	64	TYR	0	-0.041	-0.026	32.854	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	65	ARG	1	0.855	0.909	35.482	-0.045	-0.045	0.000	0.000	0.000	0.000
69	A	66	LEU	0	0.010	0.003	37.695	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	67	THR	0	-0.001	0.001	40.538	0.000	0.000	0.000	0.000	0.000	0.000
71	A	68	PRO	0	-0.053	-0.036	44.373	0.002	0.002	0.000	0.000	0.000	0.000
72	A	69	GLU	-1	-0.890	-0.929	44.435	0.042	0.042	0.000	0.000	0.000	0.000
73	A	70	GLY	0	-0.018	0.019	42.834	0.001	0.001	0.000	0.000	0.000	0.000
74	A	71	GLN	0	-0.058	-0.041	41.168	0.000	0.000	0.000	0.000	0.000	0.000
75	A	72	GLU	-1	-0.764	-0.899	41.832	0.039	0.039	0.000	0.000	0.000	0.000
76	A	73	LYS	1	0.990	0.980	40.141	-0.032	-0.032	0.000	0.000	0.000	0.000
77	A	74	ILE	0	-0.121	-0.062	38.926	0.000	0.000	0.000	0.000	0.000	0.000
78	A	75	LEU	0	-0.010	0.006	35.477	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	76	GLU	-1	-0.828	-0.901	31.007	0.034	0.034	0.000	0.000	0.000	0.000
80	A	77	VAL	0	-0.089	-0.031	32.703	0.003	0.003	0.000	0.000	0.000	0.000
81	A	78	THR	0	-0.024	-0.009	26.607	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	79	ASN	0	0.016	0.012	29.572	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	80	GLU	-1	-0.805	-0.904	25.576	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	81	ARG	1	0.899	0.939	22.201	0.041	0.041	0.000	0.000	0.000	0.000
85	A	82	ASN	0	-0.036	-0.007	24.263	0.001	0.001	0.000	0.000	0.000	0.000
86	A	83	THR	0	-0.022	-0.014	21.671	0.001	0.001	0.000	0.000	0.000	0.000
87	A	84	PHE	0	0.025	0.004	24.103	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	85	ALA	0	0.018	-0.005	24.634	0.011	0.011	0.000	0.000	0.000	0.000
89	A	86	GLU	-1	-0.818	-0.919	24.276	0.078	0.078	0.000	0.000	0.000	0.000
90	A	87	ALA	0	-0.036	-0.029	25.674	0.001	0.001	0.000	0.000	0.000	0.000
91	A	88	MET	0	-0.013	0.001	27.130	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	89	MET	0	-0.051	0.000	22.938	0.010	0.010	0.000	0.000	0.000	0.000
93	A	90	PHE	0	-0.054	-0.023	25.929	0.001	0.001	0.000	0.000	0.000	0.000
94	A	91	MET	0	-0.012	-0.006	30.628	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	92	ASP	-1	-0.884	-0.935	32.007	0.078	0.078	0.000	0.000	0.000	0.000
96	A	93	THR	0	-0.070	-0.019	33.415	0.001	0.001	0.000	0.000	0.000	0.000
97	A	94	PRO	0	0.038	0.013	30.177	0.003	0.003	0.000	0.000	0.000	0.000
98	A	95	ASN	0	-0.026	-0.016	29.316	0.017	0.017	0.000	0.000	0.000	0.000
99	A	96	TYR	0	-0.031	-0.036	24.123	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	97	VAL	0	0.058	0.033	30.858	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	98	ALA	0	-0.062	-0.077	32.560	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	99	THR	0	0.041	0.019	31.262	0.008	0.008	0.000	0.000	0.000	0.000
103	A	100	ALA	0	0.037	0.044	27.679	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	101	GLN	0	-0.058	-0.037	28.568	0.005	0.005	0.000	0.000	0.000	0.000
105	A	102	ALA	0	0.049	0.038	26.023	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	103	VAL	0	-0.044	-0.031	28.150	0.000	0.000	0.000	0.000	0.000	0.000
107	A	104	VAL	0	-0.035	-0.025	28.037	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	105	PRO	0	0.016	-0.002	25.380	0.007	0.007	0.000	0.000	0.000	0.000
109	A	106	SER	0	-0.024	-0.003	23.812	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	107	GLN	0	-0.026	0.005	16.796	0.000	0.000	0.000	0.000	0.000	0.000
111	A	108	LEU	0	0.003	-0.012	18.826	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	109	PHE	0	-0.014	-0.001	12.944	0.002	0.002	0.000	0.000	0.000	0.000
113	A	110	ARG	1	0.893	0.945	15.014	-0.281	-0.281	0.000	0.000	0.000	0.000
114	A	111	PHE	0	0.019	-0.004	14.483	0.039	0.039	0.000	0.000	0.000	0.000
115	A	112	SER	0	0.059	0.024	15.846	-0.036	-0.036	0.000	0.000	0.000	0.000
116	A	113	ASN	0	0.084	0.025	17.588	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	114	LYS	1	0.967	0.985	19.003	-0.258	-0.258	0.000	0.000	0.000	0.000
118	A	115	ALA	0	0.018	0.010	15.097	-0.011	-0.011	0.000	0.000	0.000	0.000
119	A	116	TYR	0	0.015	-0.022	17.197	-0.012	-0.012	0.000	0.000	0.000	0.000
120	A	117	LEU	0	0.013	-0.003	19.130	-0.017	-0.017	0.000	0.000	0.000	0.000
121	A	118	ARG	1	0.893	0.950	18.055	-0.214	-0.214	0.000	0.000	0.000	0.000
122	A	119	GLN	0	-0.001	-0.003	15.922	-0.033	-0.033	0.000	0.000	0.000	0.000
123	A	120	LEU	0	0.004	0.016	19.579	-0.019	-0.019	0.000	0.000	0.000	0.000
124	A	121	GLN	0	-0.081	-0.051	22.955	0.000	0.000	0.000	0.000	0.000	0.000
125	A	122	ASP	-1	-0.952	-0.957	21.567	0.073	0.073	0.000	0.000	0.000	0.000
126	A	123	ASN	0	-0.026	-0.024	20.980	-0.018	-0.018	0.000	0.000	0.000	0.000
127	A	124	THR	0	0.050	0.014	24.225	0.002	0.002	0.000	0.000	0.000	0.000
128	A	125	PRO	0	0.022	0.009	25.830	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	126	LEU	0	0.035	0.025	21.784	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	127	ALA	0	0.028	0.006	25.839	0.000	0.000	0.000	0.000	0.000	0.000
131	A	128	LEU	0	-0.053	-0.022	28.379	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	129	ALA	0	0.027	0.017	27.810	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	130	LEU	0	-0.015	-0.016	25.609	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	131	LEU	0	0.039	0.019	29.791	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	132	ALA	0	0.012	0.050	32.983	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	133	LYS	1	0.943	0.968	29.799	-0.031	-0.031	0.000	0.000	0.000	0.000
137	A	134	LEU	0	-0.015	-0.012	32.503	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	135	SER	0	-0.006	-0.031	34.969	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	136	THR	0	-0.031	-0.021	36.574	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	137	ARG	1	0.906	0.955	33.653	-0.047	-0.047	0.000	0.000	0.000	0.000
141	A	138	LEU	0	0.005	-0.007	38.429	0.000	0.000	0.000	0.000	0.000	0.000
142	A	139	HIS	0	-0.068	-0.014	40.960	0.000	0.000	0.000	0.000	0.000	0.000
143	A	140	GLN	0	-0.047	-0.021	41.910	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	141	ARG	1	0.873	0.912	44.306	-0.031	-0.031	0.000	0.000	0.000	0.000
145	A	142	ILE	0	-0.018	-0.007	46.577	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	143	ASP	-1	-0.944	-0.955	49.443	0.016	0.016	0.000	0.000	0.000	0.000
147	A	144	GLU	-1	-0.938	-0.971	48.333	0.024	0.024	0.000	0.000	0.000	0.000
148	A	145	ILE	0	-0.059	-0.014	47.729	0.002	0.002	0.000	0.000	0.000	0.000
149	A	146	GLU	-1	-0.808	-0.898	47.400	0.031	0.031	0.000	0.000	0.000	0.000
150	A	147	THR	0	-0.038	-0.020	47.193	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	148	LEU	0	-0.009	-0.012	48.292	0.000	0.000	0.000	0.000	0.000	0.000
152	A	149	SER	0	-0.035	-0.013	46.976	0.000	0.000	0.000	0.000	0.000	0.000
153	A	150	LEU	0	0.000	0.006	40.346	0.001	0.001	0.000	0.000	0.000	0.000

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