FMO DATABASE

FMODB ID: 856VY

Calculation Name: 5DAZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5DAZ

Chain ID: A

ChEMBL ID:

UniProt ID: C9Z6T8

Base Structure: X-ray

Registration Date: 2023-06-26

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	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	164
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1687285.956439
FMO2-HF: Nuclear repulsion	1621739.453723
FMO2-HF: Total energy	-65546.502716
FMO2-MP2: Total energy	-65738.369787

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:35:ALA)

Summations of interaction energy for fragment #1(A:35:ALA)

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.
6.642	0.3	4.492	4.38	-2.53	-0.02

Interaction energy analysis for fragmet #1(A:35:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.039 / q_NPA : 0.025

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	37	ALA	0	0.027	0.012	2.523	6.712	0.269	4.490	4.425	-2.472	-0.020
4	A	38	ALA	0	0.005	0.023	4.169	-0.476	-0.375	0.002	-0.045	-0.058	0.000
5	A	39	ALA	0	0.007	0.001	7.671	0.216	0.216	0.000	0.000	0.000	0.000
6	A	40	PRO	0	-0.003	0.010	9.378	-0.021	-0.021	0.000	0.000	0.000	0.000
7	A	41	ALA	0	0.005	-0.008	12.322	-0.057	-0.057	0.000	0.000	0.000	0.000
8	A	42	CYS	0	0.019	0.001	15.953	0.024	0.024	0.000	0.000	0.000	0.000
9	A	43	PRO	0	-0.020	-0.008	18.039	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	44	ARG	1	0.944	0.973	21.185	-0.168	-0.168	0.000	0.000	0.000	0.000
11	A	45	PHE	0	-0.023	-0.008	23.954	0.005	0.005	0.000	0.000	0.000	0.000
12	A	46	ASP	-1	-0.900	-0.956	27.637	0.097	0.097	0.000	0.000	0.000	0.000
13	A	47	ASP	-1	-0.828	-0.914	30.941	0.075	0.075	0.000	0.000	0.000	0.000
14	A	48	PRO	0	-0.019	-0.001	30.707	0.005	0.005	0.000	0.000	0.000	0.000
15	A	49	VAL	0	-0.041	-0.045	30.923	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	50	HIS	0	0.042	0.049	27.477	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	51	ALA	0	0.004	-0.003	28.058	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	52	ALA	0	-0.015	0.015	29.833	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	53	ALA	0	-0.035	-0.027	33.474	0.002	0.002	0.000	0.000	0.000	0.000
20	A	54	ASP	-1	-0.821	-0.884	35.087	0.037	0.037	0.000	0.000	0.000	0.000
21	A	55	PRO	0	0.034	0.002	37.207	0.000	0.000	0.000	0.000	0.000	0.000
22	A	56	ARG	1	0.779	0.865	38.503	-0.036	-0.036	0.000	0.000	0.000	0.000
23	A	57	VAL	0	-0.061	-0.025	36.862	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	58	ASP	-1	-0.830	-0.916	40.236	0.045	0.045	0.000	0.000	0.000	0.000
25	A	59	VAL	0	0.021	-0.021	36.395	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	60	GLU	-1	-0.947	-0.966	39.160	0.048	0.048	0.000	0.000	0.000	0.000
27	A	61	ARG	1	0.827	0.927	42.043	-0.035	-0.035	0.000	0.000	0.000	0.000
28	A	62	ILE	0	-0.107	-0.026	36.236	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	63	THR	0	-0.027	0.018	40.375	0.001	0.001	0.000	0.000	0.000	0.000
30	A	64	PRO	0	0.024	-0.028	38.365	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	65	ASP	-1	-0.920	-0.981	37.800	0.052	0.052	0.000	0.000	0.000	0.000
32	A	66	PRO	0	-0.014	0.022	33.919	0.000	0.000	0.000	0.000	0.000	0.000
33	A	67	VAL	0	0.013	-0.002	29.502	0.005	0.005	0.000	0.000	0.000	0.000
34	A	68	TRP	0	0.006	-0.005	29.034	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	69	ARG	1	0.806	0.912	21.016	-0.097	-0.097	0.000	0.000	0.000	0.000
36	A	70	THR	0	-0.039	-0.023	23.373	0.007	0.007	0.000	0.000	0.000	0.000
37	A	71	THR	0	-0.034	-0.031	18.933	0.016	0.016	0.000	0.000	0.000	0.000
38	A	73	GLY	0	-0.030	-0.015	16.553	0.013	0.013	0.000	0.000	0.000	0.000
39	A	74	THR	0	0.002	0.001	17.162	0.003	0.003	0.000	0.000	0.000	0.000
40	A	75	LEU	0	-0.029	0.008	19.107	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	76	TYR	0	0.002	0.010	18.918	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	77	ARG	1	0.853	0.914	25.124	-0.022	-0.022	0.000	0.000	0.000	0.000
43	A	78	SER	0	0.017	0.026	28.872	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	79	ASP	-1	-0.799	-0.910	31.306	0.018	0.018	0.000	0.000	0.000	0.000
45	A	80	SER	0	-0.005	-0.013	34.034	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	81	ARG	1	0.892	0.960	36.192	-0.022	-0.022	0.000	0.000	0.000	0.000
47	A	82	GLY	0	0.055	0.039	34.793	0.000	0.000	0.000	0.000	0.000	0.000
48	A	83	PRO	0	0.067	0.027	31.028	0.003	0.003	0.000	0.000	0.000	0.000
49	A	84	ALA	0	0.000	0.014	33.011	0.003	0.003	0.000	0.000	0.000	0.000
50	A	85	VAL	0	0.002	0.003	35.503	0.002	0.002	0.000	0.000	0.000	0.000
51	A	86	VAL	0	-0.019	-0.012	31.096	0.003	0.003	0.000	0.000	0.000	0.000
52	A	87	PHE	0	-0.007	-0.004	27.867	0.004	0.004	0.000	0.000	0.000	0.000
53	A	88	GLU	-1	-0.954	-0.933	31.998	0.029	0.029	0.000	0.000	0.000	0.000
54	A	89	GLN	0	0.000	-0.018	35.135	0.003	0.003	0.000	0.000	0.000	0.000
55	A	90	GLY	0	0.016	0.017	32.051	0.003	0.003	0.000	0.000	0.000	0.000
56	A	91	PHE	0	-0.072	-0.045	29.046	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	92	LEU	0	0.039	0.019	33.789	0.003	0.003	0.000	0.000	0.000	0.000
58	A	93	PRO	0	-0.025	0.002	36.887	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	94	LYS	1	0.885	0.938	38.581	-0.020	-0.020	0.000	0.000	0.000	0.000
60	A	95	ASP	-1	-0.858	-0.939	41.994	0.025	0.025	0.000	0.000	0.000	0.000
61	A	96	VAL	0	0.042	0.021	40.101	0.000	0.000	0.000	0.000	0.000	0.000
62	A	97	ILE	0	-0.059	-0.002	42.820	0.002	0.002	0.000	0.000	0.000	0.000
63	A	98	ASP	-1	-0.900	-0.958	46.462	0.025	0.025	0.000	0.000	0.000	0.000
64	A	99	GLY	0	-0.002	0.014	44.500	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	100	GLN	0	-0.062	-0.060	43.156	0.002	0.002	0.000	0.000	0.000	0.000
66	A	101	TYR	0	0.032	-0.024	40.842	0.002	0.002	0.000	0.000	0.000	0.000
67	A	102	ASP	-1	-0.773	-0.838	41.014	0.029	0.029	0.000	0.000	0.000	0.000
68	A	103	ILE	0	0.006	-0.011	35.657	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	104	GLU	-1	-0.905	-0.948	38.998	0.019	0.019	0.000	0.000	0.000	0.000
70	A	105	SER	0	-0.083	-0.060	40.485	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	106	TYR	0	-0.047	-0.055	35.662	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	107	VAL	0	-0.013	-0.003	36.049	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	108	LEU	0	-0.094	-0.032	38.779	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	109	VAL	0	-0.079	-0.058	41.830	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	110	ASN	0	-0.067	-0.009	40.403	0.000	0.000	0.000	0.000	0.000	0.000
76	A	111	GLN	0	0.047	0.028	42.338	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	112	PRO	0	-0.024	-0.047	42.839	0.001	0.001	0.000	0.000	0.000	0.000
78	A	113	SER	0	0.016	0.042	39.089	0.001	0.001	0.000	0.000	0.000	0.000
79	A	114	PRO	0	0.064	0.049	39.292	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	115	TYR	0	-0.045	-0.045	35.468	0.005	0.005	0.000	0.000	0.000	0.000
81	A	116	VAL	0	-0.030	0.002	32.072	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	117	SER	0	-0.058	-0.065	32.265	0.004	0.004	0.000	0.000	0.000	0.000
83	A	118	THR	0	-0.073	-0.039	27.085	0.000	0.000	0.000	0.000	0.000	0.000
84	A	119	THR	0	0.045	0.017	25.932	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	120	TYR	0	-0.030	-0.049	21.838	0.009	0.009	0.000	0.000	0.000	0.000
86	A	121	ASP	-1	-0.863	-0.923	21.935	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	122	HIS	1	0.791	0.871	20.668	0.023	0.023	0.000	0.000	0.000	0.000
88	A	123	ASP	-1	-0.887	-0.944	22.800	-0.042	-0.042	0.000	0.000	0.000	0.000
89	A	124	LEU	0	0.041	0.029	25.495	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	125	TYR	0	-0.017	-0.004	25.352	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	126	LYS	1	0.809	0.896	26.576	0.043	0.043	0.000	0.000	0.000	0.000
92	A	127	THR	0	-0.016	-0.006	30.945	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	128	TRP	0	-0.030	-0.003	31.863	0.001	0.001	0.000	0.000	0.000	0.000
94	A	129	TYR	0	0.050	0.015	34.915	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	130	LYS	1	0.886	0.933	37.460	0.007	0.007	0.000	0.000	0.000	0.000
96	A	131	SER	0	0.001	-0.009	34.306	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	132	GLY	0	-0.026	-0.013	33.663	0.000	0.000	0.000	0.000	0.000	0.000
98	A	133	TYR	0	-0.014	0.018	30.625	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	134	ASN	0	-0.009	-0.009	24.809	0.007	0.007	0.000	0.000	0.000	0.000
100	A	135	TYR	0	0.003	-0.033	26.648	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	136	TYR	0	-0.045	-0.034	19.963	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	137	ILE	0	-0.017	-0.020	22.995	0.001	0.001	0.000	0.000	0.000	0.000
103	A	138	ASP	-1	-0.759	-0.832	19.082	0.157	0.157	0.000	0.000	0.000	0.000
104	A	139	ALA	0	0.054	0.035	21.509	0.004	0.004	0.000	0.000	0.000	0.000
105	A	140	PRO	0	-0.007	0.020	23.469	0.003	0.003	0.000	0.000	0.000	0.000
106	A	141	GLY	0	0.057	0.032	24.485	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	142	GLY	0	0.017	0.016	26.317	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	143	VAL	0	0.050	0.004	28.991	0.005	0.005	0.000	0.000	0.000	0.000
109	A	144	ASP	-1	-0.839	-0.915	26.620	0.054	0.054	0.000	0.000	0.000	0.000
110	A	145	VAL	0	0.066	0.050	29.434	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	146	ASN	0	0.011	-0.012	29.740	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	147	LYS	1	0.863	0.939	25.232	-0.068	-0.068	0.000	0.000	0.000	0.000
113	A	148	THR	0	-0.005	-0.002	31.124	0.002	0.002	0.000	0.000	0.000	0.000
114	A	149	ILE	0	-0.010	-0.002	34.308	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	150	GLY	0	-0.027	0.009	34.492	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	151	ASP	-1	-0.923	-0.988	31.571	0.019	0.019	0.000	0.000	0.000	0.000
117	A	152	ARG	1	0.911	0.939	33.562	-0.014	-0.014	0.000	0.000	0.000	0.000
118	A	153	HIS	0	0.054	0.041	34.077	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	154	LYS	1	0.920	0.944	36.986	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	155	TRP	0	0.020	0.009	35.605	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	156	ALA	0	0.014	0.038	32.824	0.002	0.002	0.000	0.000	0.000	0.000
122	A	157	ASP	-1	-0.895	-0.945	30.454	0.000	0.000	0.000	0.000	0.000	0.000
123	A	158	GLN	0	-0.025	-0.028	29.992	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	159	VAL	0	-0.052	-0.009	25.694	0.004	0.004	0.000	0.000	0.000	0.000
125	A	160	GLU	-1	-0.767	-0.816	27.239	0.030	0.030	0.000	0.000	0.000	0.000
126	A	161	VAL	0	-0.038	-0.013	25.558	0.004	0.004	0.000	0.000	0.000	0.000
127	A	162	ALA	0	0.056	0.035	28.961	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	163	PHE	0	-0.025	-0.029	25.916	0.004	0.004	0.000	0.000	0.000	0.000
129	A	164	PRO	0	0.031	0.020	31.988	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	165	GLY	0	0.081	0.027	34.625	0.004	0.004	0.000	0.000	0.000	0.000
131	A	166	GLY	0	-0.054	-0.028	33.580	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	167	ILE	0	-0.019	-0.006	27.974	0.004	0.004	0.000	0.000	0.000	0.000
133	A	168	ARG	1	0.849	0.921	30.051	-0.085	-0.085	0.000	0.000	0.000	0.000
134	A	169	THR	0	0.053	-0.023	29.224	0.004	0.004	0.000	0.000	0.000	0.000
135	A	170	GLU	-1	-0.830	-0.902	26.856	0.092	0.092	0.000	0.000	0.000	0.000
136	A	171	PHE	0	0.018	0.019	24.321	0.007	0.007	0.000	0.000	0.000	0.000
137	A	172	VAL	0	-0.054	-0.027	24.726	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	173	ILE	0	0.012	0.013	19.564	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	174	GLY	0	0.028	0.000	23.158	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	175	VAL	0	-0.072	-0.017	24.997	0.001	0.001	0.000	0.000	0.000	0.000
141	A	176	CYS	0	-0.053	0.025	24.062	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	177	PRO	0	0.004	-0.005	27.020	0.003	0.003	0.000	0.000	0.000	0.000
143	A	178	VAL	0	0.032	0.018	29.459	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	179	ASP	-1	-0.888	-0.922	31.423	-0.033	-0.033	0.000	0.000	0.000	0.000
145	A	180	LYS	1	0.971	0.974	33.533	0.017	0.017	0.000	0.000	0.000	0.000
146	A	181	LYS	1	0.900	0.936	35.955	0.026	0.026	0.000	0.000	0.000	0.000
147	A	182	THR	0	-0.023	-0.027	32.462	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	183	ARG	1	0.946	1.008	31.962	0.032	0.032	0.000	0.000	0.000	0.000
149	A	184	THR	0	0.000	0.004	28.171	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	185	GLU	-1	-0.726	-0.856	23.655	-0.023	-0.023	0.000	0.000	0.000	0.000
151	A	186	LYS	1	0.918	0.950	27.229	0.022	0.022	0.000	0.000	0.000	0.000
152	A	187	MET	0	0.045	0.009	20.000	0.001	0.001	0.000	0.000	0.000	0.000
153	A	188	SER	0	-0.015	-0.004	24.750	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	189	GLU	-1	-0.957	-0.993	26.608	-0.027	-0.027	0.000	0.000	0.000	0.000
155	A	191	VAL	0	-0.014	-0.018	26.085	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	192	GLY	0	0.022	0.010	24.058	0.004	0.004	0.000	0.000	0.000	0.000
157	A	193	ASN	0	-0.030	-0.041	24.704	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	194	PRO	0	-0.029	-0.006	25.652	0.006	0.006	0.000	0.000	0.000	0.000
159	A	195	HIS	0	-0.037	-0.041	27.246	0.004	0.004	0.000	0.000	0.000	0.000
160	A	196	TYR	0	-0.127	-0.070	19.061	0.007	0.007	0.000	0.000	0.000	0.000
161	A	197	GLU	-1	-0.902	-0.951	23.430	0.097	0.097	0.000	0.000	0.000	0.000
162	A	198	PRO	0	-0.050	-0.026	18.086	0.009	0.009	0.000	0.000	0.000	0.000
163	A	199	TRP	0	0.043	0.008	19.807	0.019	0.019	0.000	0.000	0.000	0.000
164	A	200	HIS	1	0.787	0.876	14.130	-0.221	-0.221	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:35:ALA)