FMO DATABASE

FMODB ID: G5LK1

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	OptAll
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	-1452224.913791
FMO2-HF: Nuclear repulsion	1391012.068724
FMO2-HF: Total energy	-61212.845067
FMO2-MP2: Total energy	-61391.783789

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.
2.732	5.76	0.342	-1.361	-2.009	0

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 : 0.094 / q_NPA : 0.044

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	0.048	0.018	3.805	-0.009	1.837	-0.003	-0.994	-0.850	0.002
4	A	1	MET	0	-0.001	-0.003	2.771	1.155	1.967	0.335	-0.365	-0.782	-0.002
5	A	2	GLU	-1	-0.820	-0.915	3.465	-0.018	0.288	0.011	0.002	-0.318	0.000
6	A	3	PHE	0	0.037	0.005	4.800	-0.118	-0.054	-0.001	-0.004	-0.059	0.000
7	A	4	GLN	0	0.013	0.007	6.303	-0.102	-0.102	0.000	0.000	0.000	0.000
8	A	5	ARG	1	0.858	0.930	7.051	1.079	1.079	0.000	0.000	0.000	0.000
9	A	6	VAL	0	-0.009	0.002	8.791	-0.036	-0.036	0.000	0.000	0.000	0.000
10	A	7	HIS	1	0.837	0.918	10.574	-0.726	-0.726	0.000	0.000	0.000	0.000
11	A	8	GLN	0	0.053	0.036	11.963	0.011	0.011	0.000	0.000	0.000	0.000
12	A	9	GLN	0	0.023	0.009	13.611	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	10	LEU	0	-0.027	-0.002	16.189	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	11	LEU	0	0.018	0.022	13.595	-0.015	-0.015	0.000	0.000	0.000	0.000
15	A	12	GLN	0	0.017	0.003	16.540	-0.027	-0.027	0.000	0.000	0.000	0.000
16	A	13	SER	0	-0.060	-0.023	19.057	-0.030	-0.030	0.000	0.000	0.000	0.000
17	A	14	HIS	0	0.042	0.009	21.326	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	15	HIS	0	0.061	0.017	22.057	0.004	0.004	0.000	0.000	0.000	0.000
19	A	16	LEU	0	-0.026	0.013	21.853	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	17	PHE	0	0.018	-0.015	17.009	0.036	0.036	0.000	0.000	0.000	0.000
21	A	18	GLU	-1	-0.960	-0.966	18.552	0.132	0.132	0.000	0.000	0.000	0.000
22	A	19	PRO	0	0.058	0.029	20.369	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	20	LEU	0	-0.055	0.004	15.925	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	21	SER	0	0.053	0.027	16.653	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	22	PRO	0	0.034	-0.007	13.072	0.055	0.055	0.000	0.000	0.000	0.000
26	A	23	VAL	0	0.026	0.014	11.670	0.072	0.072	0.000	0.000	0.000	0.000
27	A	24	GLN	0	0.014	0.008	12.286	0.108	0.108	0.000	0.000	0.000	0.000
28	A	25	LEU	0	-0.006	-0.003	11.636	0.080	0.080	0.000	0.000	0.000	0.000
29	A	26	GLN	0	0.003	0.005	7.038	-0.027	-0.027	0.000	0.000	0.000	0.000
30	A	27	GLU	-1	-0.944	-0.969	8.854	1.000	1.000	0.000	0.000	0.000	0.000
31	A	28	LEU	0	-0.030	-0.013	11.255	0.094	0.094	0.000	0.000	0.000	0.000
32	A	29	LEU	0	-0.036	-0.020	8.750	0.061	0.061	0.000	0.000	0.000	0.000
33	A	30	ALA	0	-0.028	-0.002	7.289	0.409	0.409	0.000	0.000	0.000	0.000
34	A	31	SER	0	-0.054	-0.016	8.189	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	32	SER	0	-0.053	-0.059	10.671	-0.341	-0.341	0.000	0.000	0.000	0.000
36	A	33	ASP	-1	-0.808	-0.883	10.856	1.220	1.220	0.000	0.000	0.000	0.000
37	A	34	LEU	0	-0.066	-0.040	12.769	-0.122	-0.122	0.000	0.000	0.000	0.000
38	A	35	VAL	0	-0.008	0.012	14.299	-0.013	-0.013	0.000	0.000	0.000	0.000
39	A	36	ASN	0	0.014	0.004	16.792	-0.079	-0.079	0.000	0.000	0.000	0.000
40	A	37	LEU	0	0.005	0.002	20.048	0.004	0.004	0.000	0.000	0.000	0.000
41	A	38	ASP	-1	-0.828	-0.913	23.686	0.181	0.181	0.000	0.000	0.000	0.000
42	A	39	LYS	1	0.889	0.944	26.844	-0.115	-0.115	0.000	0.000	0.000	0.000
43	A	40	GLY	0	0.010	0.010	30.183	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	41	ALA	0	0.009	0.022	26.669	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	42	TYR	0	-0.027	-0.025	28.493	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	43	VAL	0	-0.011	-0.002	23.558	0.016	0.016	0.000	0.000	0.000	0.000
47	A	44	PHE	0	0.006	0.012	24.723	0.028	0.028	0.000	0.000	0.000	0.000
48	A	45	ARG	1	0.894	0.933	27.490	-0.184	-0.184	0.000	0.000	0.000	0.000
49	A	46	GLN	0	0.002	0.001	31.222	0.004	0.004	0.000	0.000	0.000	0.000
50	A	47	GLY	0	0.009	0.008	33.157	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	48	GLU	-1	-0.863	-0.912	28.354	0.260	0.260	0.000	0.000	0.000	0.000
52	A	49	PRO	0	-0.010	-0.007	26.725	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	50	ALA	0	0.029	0.004	26.221	0.025	0.025	0.000	0.000	0.000	0.000
54	A	51	HIS	0	-0.014	-0.010	21.563	0.019	0.019	0.000	0.000	0.000	0.000
55	A	52	ALA	0	-0.033	-0.008	19.842	0.048	0.048	0.000	0.000	0.000	0.000
56	A	53	PHE	0	0.024	0.035	19.301	-0.048	-0.048	0.000	0.000	0.000	0.000
57	A	54	TYR	0	0.017	-0.003	19.930	0.081	0.081	0.000	0.000	0.000	0.000
58	A	55	TYR	0	0.024	0.012	19.162	-0.036	-0.036	0.000	0.000	0.000	0.000
59	A	56	LEU	0	-0.025	0.005	20.561	0.036	0.036	0.000	0.000	0.000	0.000
60	A	57	ILE	0	-0.036	-0.020	16.664	-0.025	-0.025	0.000	0.000	0.000	0.000
61	A	58	SER	0	0.029	0.006	21.105	-0.026	-0.026	0.000	0.000	0.000	0.000
62	A	59	GLY	0	-0.017	-0.009	23.753	0.021	0.021	0.000	0.000	0.000	0.000
63	A	60	CYS	0	-0.047	-0.029	26.639	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	61	VAL	0	0.026	0.019	26.205	0.005	0.005	0.000	0.000	0.000	0.000
65	A	62	LYS	1	0.902	0.973	29.498	-0.151	-0.151	0.000	0.000	0.000	0.000
66	A	63	ILE	0	0.032	0.003	29.227	0.011	0.011	0.000	0.000	0.000	0.000
67	A	64	TYR	0	-0.068	-0.042	33.212	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	65	ARG	1	0.864	0.910	35.570	-0.121	-0.121	0.000	0.000	0.000	0.000
69	A	66	LEU	0	-0.033	-0.015	38.194	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	67	THR	0	0.057	0.023	41.082	0.000	0.000	0.000	0.000	0.000	0.000
71	A	68	PRO	0	-0.036	-0.023	44.865	0.002	0.002	0.000	0.000	0.000	0.000
72	A	69	GLU	-1	-0.895	-0.942	44.714	0.090	0.090	0.000	0.000	0.000	0.000
73	A	70	GLY	0	-0.057	-0.010	43.115	0.000	0.000	0.000	0.000	0.000	0.000
74	A	71	GLN	0	-0.067	-0.030	40.523	0.002	0.002	0.000	0.000	0.000	0.000
75	A	72	GLU	-1	-0.743	-0.866	40.739	0.111	0.111	0.000	0.000	0.000	0.000
76	A	73	LYS	1	0.934	0.958	40.651	-0.096	-0.096	0.000	0.000	0.000	0.000
77	A	74	ILE	0	-0.075	-0.054	39.527	0.001	0.001	0.000	0.000	0.000	0.000
78	A	75	LEU	0	-0.017	0.006	35.343	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	76	GLU	-1	-0.827	-0.901	30.954	0.173	0.173	0.000	0.000	0.000	0.000
80	A	77	VAL	0	-0.042	-0.027	33.276	0.003	0.003	0.000	0.000	0.000	0.000
81	A	78	THR	0	-0.001	-0.002	27.068	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	79	ASN	0	-0.056	-0.030	29.751	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	80	GLU	-1	-0.794	-0.896	25.648	0.172	0.172	0.000	0.000	0.000	0.000
84	A	81	ARG	1	0.864	0.921	22.315	-0.188	-0.188	0.000	0.000	0.000	0.000
85	A	82	ASN	0	-0.039	-0.012	24.429	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	83	THR	0	-0.048	-0.048	21.762	0.019	0.019	0.000	0.000	0.000	0.000
87	A	84	PHE	0	0.041	0.013	24.197	-0.019	-0.019	0.000	0.000	0.000	0.000
88	A	85	ALA	0	0.021	0.000	24.566	0.029	0.029	0.000	0.000	0.000	0.000
89	A	86	GLU	-1	-0.771	-0.872	24.166	0.250	0.250	0.000	0.000	0.000	0.000
90	A	87	ALA	0	-0.028	-0.021	25.409	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	88	MET	0	-0.030	-0.001	26.721	-0.015	-0.015	0.000	0.000	0.000	0.000
92	A	89	MET	0	-0.068	-0.002	22.267	0.013	0.013	0.000	0.000	0.000	0.000
93	A	90	PHE	0	-0.055	-0.033	25.364	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	91	MET	0	-0.010	-0.002	30.235	-0.015	-0.015	0.000	0.000	0.000	0.000
95	A	92	ASP	-1	-0.887	-0.934	31.766	0.155	0.155	0.000	0.000	0.000	0.000
96	A	93	THR	0	-0.030	-0.007	32.935	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	94	PRO	0	0.016	0.011	29.887	0.010	0.010	0.000	0.000	0.000	0.000
98	A	95	ASN	0	-0.043	-0.045	29.337	0.018	0.018	0.000	0.000	0.000	0.000
99	A	96	TYR	0	-0.029	-0.025	24.084	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	97	VAL	0	0.057	0.024	30.891	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	98	ALA	0	-0.022	-0.017	32.836	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	99	THR	0	0.006	0.000	31.894	0.014	0.014	0.000	0.000	0.000	0.000
103	A	100	ALA	0	0.030	0.030	28.317	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	101	GLN	0	-0.012	-0.020	29.298	0.003	0.003	0.000	0.000	0.000	0.000
105	A	102	ALA	0	0.075	0.056	26.862	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	103	VAL	0	-0.047	-0.039	28.967	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	104	VAL	0	-0.033	-0.024	28.423	-0.016	-0.016	0.000	0.000	0.000	0.000
108	A	105	PRO	0	0.022	0.015	26.103	0.013	0.013	0.000	0.000	0.000	0.000
109	A	106	SER	0	-0.018	-0.010	24.397	-0.015	-0.015	0.000	0.000	0.000	0.000
110	A	107	GLN	0	-0.038	-0.025	17.335	0.033	0.033	0.000	0.000	0.000	0.000
111	A	108	LEU	0	-0.015	-0.014	19.106	-0.031	-0.031	0.000	0.000	0.000	0.000
112	A	109	PHE	0	0.009	0.008	13.330	0.056	0.056	0.000	0.000	0.000	0.000
113	A	110	ARG	1	0.851	0.920	15.895	-0.713	-0.713	0.000	0.000	0.000	0.000
114	A	111	PHE	0	0.033	0.006	14.752	0.127	0.127	0.000	0.000	0.000	0.000
115	A	112	SER	0	0.027	0.022	15.612	-0.113	-0.113	0.000	0.000	0.000	0.000
116	A	113	ASN	0	0.056	-0.004	17.416	0.007	0.007	0.000	0.000	0.000	0.000
117	A	114	LYS	1	0.958	0.980	19.262	-0.405	-0.405	0.000	0.000	0.000	0.000
118	A	115	ALA	0	0.021	0.010	14.716	-0.027	-0.027	0.000	0.000	0.000	0.000
119	A	116	TYR	0	-0.004	-0.025	16.848	-0.017	-0.017	0.000	0.000	0.000	0.000
120	A	117	LEU	0	0.026	-0.003	18.689	-0.032	-0.032	0.000	0.000	0.000	0.000
121	A	118	ARG	1	0.838	0.920	17.027	-0.342	-0.342	0.000	0.000	0.000	0.000
122	A	119	GLN	0	0.012	-0.007	15.120	-0.065	-0.065	0.000	0.000	0.000	0.000
123	A	120	LEU	0	-0.004	0.010	18.958	-0.035	-0.035	0.000	0.000	0.000	0.000
124	A	121	GLN	0	-0.044	-0.018	22.457	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	122	ASP	-1	-0.870	-0.910	20.016	0.157	0.157	0.000	0.000	0.000	0.000
126	A	123	ASN	0	-0.032	-0.034	20.309	-0.025	-0.025	0.000	0.000	0.000	0.000
127	A	124	THR	0	0.056	0.023	23.423	0.006	0.006	0.000	0.000	0.000	0.000
128	A	125	PRO	0	0.015	0.007	25.166	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	126	LEU	0	0.029	0.021	21.151	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	127	ALA	0	0.019	0.010	25.241	0.001	0.001	0.000	0.000	0.000	0.000
131	A	128	LEU	0	-0.010	-0.004	27.737	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	129	ALA	0	0.007	0.012	27.279	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	130	LEU	0	-0.015	-0.016	25.048	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	131	LEU	0	0.037	0.017	29.318	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	132	ALA	0	0.024	0.035	32.530	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	133	LYS	1	0.881	0.947	29.128	-0.152	-0.152	0.000	0.000	0.000	0.000
137	A	134	LEU	0	-0.002	-0.006	31.448	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	135	SER	0	0.006	-0.013	34.452	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	136	THR	0	-0.058	-0.044	36.074	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	137	ARG	1	0.902	0.953	33.885	-0.145	-0.145	0.000	0.000	0.000	0.000
141	A	138	LEU	0	-0.011	-0.008	38.130	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	139	HIS	0	-0.012	0.010	40.538	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	140	GLN	0	-0.042	-0.015	41.782	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	141	ARG	1	0.799	0.886	43.837	-0.082	-0.082	0.000	0.000	0.000	0.000
145	A	142	ILE	0	-0.044	-0.008	46.485	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	143	ASP	-1	-0.892	-0.952	49.428	0.053	0.053	0.000	0.000	0.000	0.000
147	A	144	GLU	-1	-0.929	-0.971	47.673	0.072	0.072	0.000	0.000	0.000	0.000
148	A	145	ILE	0	-0.071	-0.014	47.854	0.003	0.003	0.000	0.000	0.000	0.000
149	A	146	GLU	-1	-0.797	-0.896	46.388	0.076	0.076	0.000	0.000	0.000	0.000
150	A	147	THR	0	-0.054	-0.036	46.384	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	148	LEU	0	0.011	0.009	47.816	0.001	0.001	0.000	0.000	0.000	0.000
152	A	149	SER	0	-0.056	-0.033	45.938	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	150	LEU	0	0.014	0.018	39.745	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)