FMO DATABASE

FMODB ID: 1N2GZ

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:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
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
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1449735.081133
FMO2-HF: Nuclear repulsion	1388523.222022
FMO2-HF: Total energy	-61211.859111
FMO2-MP2: Total energy	-61390.880811

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.
2	5.19	1.137	-1.831	-2.494	0.004

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 : 0.099 / q_NPA : 0.046

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	0.058	0.011	3.727	-0.181	2.190	0.006	-1.303	-1.074	0.004
4	A	1	MET	0	-0.011	-0.007	2.433	1.324	1.958	1.101	-0.758	-0.976	0.001
5	A	2	GLU	-1	-0.856	-0.922	3.040	0.443	0.572	0.031	0.239	-0.398	-0.001
6	A	3	PHE	0	0.028	0.003	4.303	-0.460	-0.404	-0.001	-0.009	-0.046	0.000
7	A	4	GLN	0	0.028	0.002	6.115	-0.312	-0.312	0.000	0.000	0.000	0.000
8	A	5	ARG	1	0.873	0.926	6.826	0.768	0.768	0.000	0.000	0.000	0.000
9	A	6	VAL	0	-0.031	0.001	8.455	-0.092	-0.092	0.000	0.000	0.000	0.000
10	A	7	HIS	1	0.865	0.934	9.849	-0.997	-0.997	0.000	0.000	0.000	0.000
11	A	8	GLN	0	0.054	0.037	11.722	0.011	0.011	0.000	0.000	0.000	0.000
12	A	9	GLN	0	0.022	0.010	13.357	-0.020	-0.020	0.000	0.000	0.000	0.000
13	A	10	LEU	0	-0.019	-0.005	16.045	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	11	LEU	0	0.039	0.034	13.427	-0.022	-0.022	0.000	0.000	0.000	0.000
15	A	12	GLN	0	0.029	0.018	16.312	-0.024	-0.024	0.000	0.000	0.000	0.000
16	A	13	SER	0	-0.051	-0.031	18.721	-0.032	-0.032	0.000	0.000	0.000	0.000
17	A	14	HIS	0	0.015	-0.002	20.848	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	15	HIS	0	0.049	0.007	21.846	0.001	0.001	0.000	0.000	0.000	0.000
19	A	16	LEU	0	-0.022	0.010	21.953	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	17	PHE	0	-0.007	-0.025	17.173	0.022	0.022	0.000	0.000	0.000	0.000
21	A	18	GLU	-1	-0.968	-0.973	18.710	0.138	0.138	0.000	0.000	0.000	0.000
22	A	19	PRO	0	0.036	0.028	20.755	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	20	LEU	0	-0.067	-0.003	16.517	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	21	SER	0	0.051	0.025	17.584	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	22	PRO	0	0.024	-0.010	13.696	0.049	0.049	0.000	0.000	0.000	0.000
26	A	23	VAL	0	0.051	0.018	12.600	0.068	0.068	0.000	0.000	0.000	0.000
27	A	24	GLN	0	0.017	0.022	13.030	0.096	0.096	0.000	0.000	0.000	0.000
28	A	25	LEU	0	0.011	0.010	12.024	0.077	0.077	0.000	0.000	0.000	0.000
29	A	26	GLN	0	-0.016	-0.009	7.863	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	27	GLU	-1	-0.939	-0.974	9.499	0.807	0.807	0.000	0.000	0.000	0.000
31	A	28	LEU	0	-0.055	-0.022	11.760	0.084	0.084	0.000	0.000	0.000	0.000
32	A	29	LEU	0	-0.026	-0.029	9.051	0.072	0.072	0.000	0.000	0.000	0.000
33	A	30	ALA	0	-0.026	0.018	7.623	0.316	0.316	0.000	0.000	0.000	0.000
34	A	31	SER	0	-0.053	-0.026	8.583	0.108	0.108	0.000	0.000	0.000	0.000
35	A	32	SER	0	-0.051	-0.047	10.729	-0.292	-0.292	0.000	0.000	0.000	0.000
36	A	33	ASP	-1	-0.853	-0.902	10.540	1.396	1.396	0.000	0.000	0.000	0.000
37	A	34	LEU	0	-0.064	-0.019	12.707	-0.145	-0.145	0.000	0.000	0.000	0.000
38	A	35	VAL	0	0.002	0.006	14.359	0.019	0.019	0.000	0.000	0.000	0.000
39	A	36	ASN	0	0.011	0.000	16.982	-0.070	-0.070	0.000	0.000	0.000	0.000
40	A	37	LEU	0	-0.006	-0.002	20.308	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	38	ASP	-1	-0.814	-0.909	23.839	0.228	0.228	0.000	0.000	0.000	0.000
42	A	39	LYS	1	0.887	0.931	26.904	-0.144	-0.144	0.000	0.000	0.000	0.000
43	A	40	GLY	0	-0.009	-0.004	30.204	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	41	ALA	0	0.030	0.037	27.037	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	42	TYR	0	-0.019	-0.026	28.468	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	43	VAL	0	-0.017	0.001	23.280	0.016	0.016	0.000	0.000	0.000	0.000
47	A	44	PHE	0	0.010	0.014	24.902	0.021	0.021	0.000	0.000	0.000	0.000
48	A	45	ARG	1	0.896	0.931	27.484	-0.195	-0.195	0.000	0.000	0.000	0.000
49	A	46	GLN	0	-0.055	-0.018	31.135	0.003	0.003	0.000	0.000	0.000	0.000
50	A	47	GLY	0	0.024	0.014	33.473	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	48	GLU	-1	-0.857	-0.909	28.395	0.269	0.269	0.000	0.000	0.000	0.000
52	A	49	PRO	0	-0.023	-0.012	27.092	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	50	ALA	0	0.014	0.005	26.411	0.021	0.021	0.000	0.000	0.000	0.000
54	A	51	HIS	0	0.003	-0.006	21.737	0.011	0.011	0.000	0.000	0.000	0.000
55	A	52	ALA	0	-0.035	-0.009	19.980	0.045	0.045	0.000	0.000	0.000	0.000
56	A	53	PHE	0	0.030	0.044	19.726	-0.045	-0.045	0.000	0.000	0.000	0.000
57	A	54	TYR	0	0.038	0.007	19.906	0.080	0.080	0.000	0.000	0.000	0.000
58	A	55	TYR	0	0.033	0.039	18.864	-0.042	-0.042	0.000	0.000	0.000	0.000
59	A	56	LEU	0	-0.033	-0.004	20.207	0.043	0.043	0.000	0.000	0.000	0.000
60	A	57	ILE	0	-0.044	-0.019	16.592	-0.027	-0.027	0.000	0.000	0.000	0.000
61	A	58	SER	0	0.012	0.007	21.143	-0.032	-0.032	0.000	0.000	0.000	0.000
62	A	59	GLY	0	0.011	0.006	23.766	0.023	0.023	0.000	0.000	0.000	0.000
63	A	60	CYS	0	-0.044	-0.032	26.722	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	61	VAL	0	0.043	0.028	25.806	0.004	0.004	0.000	0.000	0.000	0.000
65	A	62	LYS	1	0.916	0.973	29.127	-0.165	-0.165	0.000	0.000	0.000	0.000
66	A	63	ILE	0	0.030	0.006	28.848	0.007	0.007	0.000	0.000	0.000	0.000
67	A	64	TYR	0	-0.035	-0.023	33.029	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	65	ARG	1	0.840	0.894	35.756	-0.122	-0.122	0.000	0.000	0.000	0.000
69	A	66	LEU	0	-0.002	0.004	38.236	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	67	THR	0	0.010	0.003	40.899	0.000	0.000	0.000	0.000	0.000	0.000
71	A	68	PRO	0	-0.052	-0.044	44.709	0.002	0.002	0.000	0.000	0.000	0.000
72	A	69	GLU	-1	-0.891	-0.927	45.136	0.092	0.092	0.000	0.000	0.000	0.000
73	A	70	GLY	0	-0.030	0.012	43.265	0.000	0.000	0.000	0.000	0.000	0.000
74	A	71	GLN	0	-0.054	-0.036	41.000	0.001	0.001	0.000	0.000	0.000	0.000
75	A	72	GLU	-1	-0.758	-0.880	41.412	0.111	0.111	0.000	0.000	0.000	0.000
76	A	73	LYS	1	0.980	0.964	40.284	-0.104	-0.104	0.000	0.000	0.000	0.000
77	A	74	ILE	0	-0.094	-0.048	38.930	0.002	0.002	0.000	0.000	0.000	0.000
78	A	75	LEU	0	0.002	0.011	35.177	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	76	GLU	-1	-0.815	-0.891	30.874	0.181	0.181	0.000	0.000	0.000	0.000
80	A	77	VAL	0	-0.071	-0.025	32.719	0.006	0.006	0.000	0.000	0.000	0.000
81	A	78	THR	0	-0.018	-0.010	26.669	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	79	ASN	0	-0.046	-0.019	29.569	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	80	GLU	-1	-0.785	-0.901	25.547	0.212	0.212	0.000	0.000	0.000	0.000
84	A	81	ARG	1	0.854	0.908	22.001	-0.228	-0.228	0.000	0.000	0.000	0.000
85	A	82	ASN	0	-0.048	-0.015	24.261	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	83	THR	0	-0.051	-0.059	21.675	0.023	0.023	0.000	0.000	0.000	0.000
87	A	84	PHE	0	0.040	0.008	24.098	-0.019	-0.019	0.000	0.000	0.000	0.000
88	A	85	ALA	0	0.015	-0.004	24.632	0.027	0.027	0.000	0.000	0.000	0.000
89	A	86	GLU	-1	-0.772	-0.868	24.324	0.256	0.256	0.000	0.000	0.000	0.000
90	A	87	ALA	0	-0.043	-0.031	25.672	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	88	MET	0	-0.006	0.005	27.060	-0.014	-0.014	0.000	0.000	0.000	0.000
92	A	89	MET	0	-0.049	0.003	22.769	0.007	0.007	0.000	0.000	0.000	0.000
93	A	90	PHE	0	-0.052	-0.025	25.765	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	91	MET	0	-0.017	-0.006	30.627	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	92	ASP	-1	-0.886	-0.935	32.004	0.147	0.147	0.000	0.000	0.000	0.000
96	A	93	THR	0	-0.055	-0.015	33.262	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	94	PRO	0	0.022	0.012	30.174	0.009	0.009	0.000	0.000	0.000	0.000
98	A	95	ASN	0	-0.045	-0.035	29.314	0.021	0.021	0.000	0.000	0.000	0.000
99	A	96	TYR	0	-0.024	-0.048	24.164	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	97	VAL	0	0.051	0.027	30.957	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	98	ALA	0	-0.059	-0.049	32.693	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	99	THR	0	0.030	0.017	31.695	0.013	0.013	0.000	0.000	0.000	0.000
103	A	100	ALA	0	0.025	0.036	28.020	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	101	GLN	0	-0.051	-0.045	29.124	0.003	0.003	0.000	0.000	0.000	0.000
105	A	102	ALA	0	0.058	0.041	26.739	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	103	VAL	0	-0.032	-0.026	28.817	-0.013	-0.013	0.000	0.000	0.000	0.000
107	A	104	VAL	0	-0.045	-0.029	28.496	-0.017	-0.017	0.000	0.000	0.000	0.000
108	A	105	PRO	0	0.035	0.012	26.140	0.012	0.012	0.000	0.000	0.000	0.000
109	A	106	SER	0	-0.030	-0.008	24.477	-0.017	-0.017	0.000	0.000	0.000	0.000
110	A	107	GLN	0	-0.017	-0.002	17.786	0.031	0.031	0.000	0.000	0.000	0.000
111	A	108	LEU	0	-0.006	-0.014	19.349	-0.035	-0.035	0.000	0.000	0.000	0.000
112	A	109	PHE	0	-0.005	0.001	13.043	0.066	0.066	0.000	0.000	0.000	0.000
113	A	110	ARG	1	0.887	0.934	15.771	-0.770	-0.770	0.000	0.000	0.000	0.000
114	A	111	PHE	0	0.028	-0.002	14.892	0.121	0.121	0.000	0.000	0.000	0.000
115	A	112	SER	0	0.050	0.020	15.839	-0.099	-0.099	0.000	0.000	0.000	0.000
116	A	113	ASN	0	0.064	0.010	17.586	0.000	0.000	0.000	0.000	0.000	0.000
117	A	114	LYS	1	0.976	0.989	19.122	-0.353	-0.353	0.000	0.000	0.000	0.000
118	A	115	ALA	0	0.017	0.014	15.100	-0.033	-0.033	0.000	0.000	0.000	0.000
119	A	116	TYR	0	0.024	-0.015	17.194	-0.028	-0.028	0.000	0.000	0.000	0.000
120	A	117	LEU	0	0.022	0.000	19.129	-0.033	-0.033	0.000	0.000	0.000	0.000
121	A	118	ARG	1	0.868	0.935	17.842	-0.270	-0.270	0.000	0.000	0.000	0.000
122	A	119	GLN	0	-0.020	-0.023	15.849	-0.061	-0.061	0.000	0.000	0.000	0.000
123	A	120	LEU	0	0.009	0.017	19.576	-0.032	-0.032	0.000	0.000	0.000	0.000
124	A	121	GLN	0	-0.064	-0.032	23.028	-0.014	-0.014	0.000	0.000	0.000	0.000
125	A	122	ASP	-1	-0.922	-0.945	21.373	0.110	0.110	0.000	0.000	0.000	0.000
126	A	123	ASN	0	-0.007	-0.015	21.010	-0.021	-0.021	0.000	0.000	0.000	0.000
127	A	124	THR	0	0.042	0.013	24.228	0.006	0.006	0.000	0.000	0.000	0.000
128	A	125	PRO	0	0.021	0.007	25.911	0.000	0.000	0.000	0.000	0.000	0.000
129	A	126	LEU	0	0.022	0.019	21.758	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	127	ALA	0	0.037	0.011	25.841	0.002	0.002	0.000	0.000	0.000	0.000
131	A	128	LEU	0	-0.039	-0.016	28.380	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	129	ALA	0	0.025	0.015	27.806	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	130	LEU	0	-0.014	-0.016	25.598	0.000	0.000	0.000	0.000	0.000	0.000
134	A	131	LEU	0	0.040	0.020	29.792	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	132	ALA	0	0.012	0.033	32.977	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	133	LYS	1	0.923	0.963	29.356	-0.154	-0.154	0.000	0.000	0.000	0.000
137	A	134	LEU	0	-0.007	-0.011	32.309	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	135	SER	0	-0.006	-0.018	34.969	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	136	THR	0	-0.034	-0.020	36.591	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	137	ARG	1	0.905	0.955	33.828	-0.147	-0.147	0.000	0.000	0.000	0.000
141	A	138	LEU	0	0.008	-0.004	38.428	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	139	HIS	0	-0.063	-0.013	40.959	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	140	GLN	0	-0.050	-0.023	41.902	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	141	ARG	1	0.875	0.920	44.305	-0.081	-0.081	0.000	0.000	0.000	0.000
145	A	142	ILE	0	-0.025	-0.006	46.566	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	143	ASP	-1	-0.939	-0.956	49.442	0.054	0.054	0.000	0.000	0.000	0.000
147	A	144	GLU	-1	-0.936	-0.976	48.340	0.072	0.072	0.000	0.000	0.000	0.000
148	A	145	ILE	0	-0.065	-0.015	47.675	0.003	0.003	0.000	0.000	0.000	0.000
149	A	146	GLU	-1	-0.811	-0.901	47.258	0.074	0.074	0.000	0.000	0.000	0.000
150	A	147	THR	0	-0.036	-0.023	47.195	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	148	LEU	0	-0.003	-0.005	48.314	0.001	0.001	0.000	0.000	0.000	0.000
152	A	149	SER	0	-0.046	-0.015	46.992	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	150	LEU	0	0.007	0.006	40.496	0.002	0.002	0.000	0.000	0.000	0.000

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