FMO DATABASE

FMODB ID: 63J7Z

Calculation Name: 4AZZ-A-Xray313

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4AZZ

Chain ID: A

ChEMBL ID:

UniProt ID: P05656

Base Structure: X-ray

Registration Date: 2021-09-06

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	167
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1713218.394357
FMO2-HF: Nuclear repulsion	1649280.848015
FMO2-HF: Total energy	-63937.546341
FMO2-MP2: Total energy	-64126.084703

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.
0.651	1.655	-0.006	-0.501	-0.496	0

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 : 0.006 / q_NPA : -0.009

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].
3	A	4	PRO	0	0.021	0.008	3.857	0.605	1.609	-0.006	-0.501	-0.496
4	A	5	PHE	0	-0.026	0.003	6.958	0.400	0.400	0.000	0.000	0.000
5	A	6	MET	0	-0.010	-0.007	5.154	-0.031	-0.031	0.000	0.000	0.000
6	A	7	SER	0	0.017	-0.017	7.523	0.022	0.022	0.000	0.000	0.000
7	A	8	ASN	0	-0.001	0.000	8.149	0.046	0.046	0.000	0.000	0.000
8	A	9	MET	0	-0.018	0.015	10.401	0.025	0.025	0.000	0.000	0.000
9	A	10	THR	0	0.024	0.007	8.040	-0.080	-0.080	0.000	0.000	0.000
10	A	11	GLY	0	0.020	0.007	10.505	0.009	0.009	0.000	0.000	0.000
11	A	12	TRP	0	-0.049	-0.017	10.020	-0.001	-0.001	0.000	0.000	0.000
12	A	13	THR	0	-0.005	-0.003	13.197	-0.050	-0.050	0.000	0.000	0.000
13	A	14	THR	0	-0.057	-0.024	16.181	0.007	0.007	0.000	0.000	0.000
14	A	15	VAL	0	-0.021	0.012	18.573	0.013	0.013	0.000	0.000	0.000
15	A	16	ASN	0	-0.001	-0.028	22.146	0.005	0.005	0.000	0.000	0.000
16	A	17	GLY	0	0.050	0.021	22.192	-0.008	-0.008	0.000	0.000	0.000
17	A	18	THR	0	-0.081	-0.044	19.719	-0.004	-0.004	0.000	0.000	0.000
18	A	19	TRP	0	0.023	0.017	15.781	-0.010	-0.010	0.000	0.000	0.000
19	A	20	ALA	0	-0.027	-0.014	14.090	-0.020	-0.020	0.000	0.000	0.000
20	A	21	ASP	-1	-0.831	-0.886	8.825	-0.957	-0.957	0.000	0.000	0.000
21	A	22	THR	0	-0.035	-0.025	11.502	0.044	0.044	0.000	0.000	0.000
22	A	23	ILE	0	0.005	-0.021	11.374	-0.075	-0.075	0.000	0.000	0.000
23	A	24	GLU	-1	-0.910	-0.955	12.195	-0.188	-0.188	0.000	0.000	0.000
24	A	25	GLY	0	0.020	0.020	11.160	0.057	0.057	0.000	0.000	0.000
25	A	26	LYS	1	0.848	0.917	10.232	0.536	0.536	0.000	0.000	0.000
26	A	27	GLN	0	-0.018	-0.011	13.050	0.078	0.078	0.000	0.000	0.000
27	A	28	GLY	0	0.049	0.025	16.581	-0.023	-0.023	0.000	0.000	0.000
28	A	29	ARG	1	0.904	0.941	19.314	0.195	0.195	0.000	0.000	0.000
29	A	30	SER	0	-0.041	-0.018	22.720	-0.007	-0.007	0.000	0.000	0.000
30	A	31	ASP	-1	-0.886	-0.922	25.952	-0.096	-0.096	0.000	0.000	0.000
31	A	32	GLY	0	0.002	-0.011	29.407	-0.001	-0.001	0.000	0.000	0.000
32	A	33	ASP	-1	-0.860	-0.933	27.394	-0.089	-0.089	0.000	0.000	0.000
33	A	34	SER	0	-0.075	-0.038	23.096	-0.007	-0.007	0.000	0.000	0.000
34	A	35	PHE	0	0.075	0.027	21.805	-0.001	-0.001	0.000	0.000	0.000
35	A	36	ILE	0	-0.031	-0.007	14.597	-0.017	-0.017	0.000	0.000	0.000
36	A	37	LEU	0	0.051	0.028	18.180	0.011	0.011	0.000	0.000	0.000
37	A	38	SER	0	-0.010	-0.003	13.747	-0.011	-0.011	0.000	0.000	0.000
38	A	39	SER	0	-0.028	-0.032	14.307	0.026	0.026	0.000	0.000	0.000
39	A	40	ALA	0	-0.032	-0.008	15.328	0.022	0.022	0.000	0.000	0.000
40	A	41	SER	0	0.040	0.002	17.222	-0.015	-0.015	0.000	0.000	0.000
41	A	42	GLY	0	-0.055	-0.026	20.571	0.013	0.013	0.000	0.000	0.000
42	A	43	SER	0	0.045	0.025	22.811	-0.006	-0.006	0.000	0.000	0.000
43	A	44	ASP	-1	-0.780	-0.870	26.453	0.006	0.006	0.000	0.000	0.000
44	A	45	PHE	0	-0.057	-0.045	21.732	0.005	0.005	0.000	0.000	0.000
45	A	46	THR	0	0.035	0.033	20.761	-0.004	-0.004	0.000	0.000	0.000
46	A	47	TYR	0	-0.049	-0.054	16.422	0.000	0.000	0.000	0.000	0.000
47	A	48	GLU	-1	-0.855	-0.903	17.961	0.012	0.012	0.000	0.000	0.000
48	A	49	SER	0	0.020	-0.008	16.638	-0.017	-0.017	0.000	0.000	0.000
49	A	50	ASP	-1	-0.880	-0.916	16.617	-0.049	-0.049	0.000	0.000	0.000
50	A	51	ILE	0	-0.019	-0.005	17.580	-0.028	-0.028	0.000	0.000	0.000
51	A	52	THR	0	0.009	0.010	19.758	0.020	0.020	0.000	0.000	0.000
52	A	53	ILE	0	0.022	0.024	21.442	-0.019	-0.019	0.000	0.000	0.000
53	A	54	LYS	1	0.908	0.959	19.809	0.191	0.191	0.000	0.000	0.000
54	A	55	ASP	-1	-0.861	-0.942	24.347	-0.091	-0.091	0.000	0.000	0.000
55	A	56	GLY	0	-0.013	-0.013	26.011	-0.011	-0.011	0.000	0.000	0.000
56	A	57	ASN	0	-0.040	-0.023	26.579	-0.008	-0.008	0.000	0.000	0.000
57	A	58	GLY	0	0.033	0.019	29.664	0.006	0.006	0.000	0.000	0.000
58	A	59	ARG	1	0.842	0.930	28.559	0.087	0.087	0.000	0.000	0.000
59	A	60	GLY	0	0.049	0.026	28.934	0.007	0.007	0.000	0.000	0.000
60	A	61	ALA	0	-0.002	-0.006	27.166	0.003	0.003	0.000	0.000	0.000
61	A	62	GLY	0	0.003	0.001	22.893	-0.012	-0.012	0.000	0.000	0.000
62	A	63	ALA	0	-0.022	-0.020	22.541	0.013	0.013	0.000	0.000	0.000
63	A	64	LEU	0	-0.026	-0.005	19.315	-0.017	-0.017	0.000	0.000	0.000
64	A	65	MET	0	-0.014	0.002	21.019	0.003	0.003	0.000	0.000	0.000
65	A	66	PHE	0	-0.006	-0.024	21.409	-0.001	-0.001	0.000	0.000	0.000
66	A	67	ARG	1	0.776	0.892	23.503	0.008	0.008	0.000	0.000	0.000
67	A	68	SER	0	0.015	0.013	23.317	-0.001	-0.001	0.000	0.000	0.000
68	A	69	ASP	-1	-0.777	-0.892	25.044	-0.050	-0.050	0.000	0.000	0.000
69	A	70	LYS	1	0.957	0.974	23.792	0.042	0.042	0.000	0.000	0.000
70	A	71	ASP	-1	-0.933	-0.984	23.815	-0.073	-0.073	0.000	0.000	0.000
71	A	72	ALA	0	-0.001	0.002	23.836	-0.005	-0.005	0.000	0.000	0.000
72	A	73	LYS	1	0.890	0.961	25.885	0.064	0.064	0.000	0.000	0.000
73	A	74	ASN	0	-0.049	-0.019	28.831	0.007	0.007	0.000	0.000	0.000
74	A	75	GLY	0	0.076	0.047	27.487	-0.002	-0.002	0.000	0.000	0.000
75	A	76	TYR	0	-0.066	-0.039	27.223	0.000	0.000	0.000	0.000	0.000
76	A	77	LEU	0	0.005	-0.010	25.287	-0.008	-0.008	0.000	0.000	0.000
77	A	78	ALA	0	0.035	0.026	25.313	0.007	0.007	0.000	0.000	0.000
78	A	79	ASN	0	-0.041	-0.025	24.987	-0.004	-0.004	0.000	0.000	0.000
79	A	80	VAL	0	0.039	0.012	24.481	0.008	0.008	0.000	0.000	0.000
80	A	81	ASP	-1	-0.806	-0.895	26.968	-0.072	-0.072	0.000	0.000	0.000
81	A	82	ALA	0	0.043	-0.005	28.891	0.005	0.005	0.000	0.000	0.000
82	A	83	LYS	1	0.896	0.981	30.633	0.065	0.065	0.000	0.000	0.000
83	A	84	HIS	0	-0.129	-0.100	33.362	0.006	0.006	0.000	0.000	0.000
84	A	85	ASP	-1	-0.848	-0.906	33.243	-0.042	-0.042	0.000	0.000	0.000
85	A	86	LEU	0	-0.017	-0.015	32.492	0.005	0.005	0.000	0.000	0.000
86	A	87	VAL	0	0.014	0.016	28.733	-0.005	-0.005	0.000	0.000	0.000
87	A	88	LYS	1	0.938	0.977	30.115	0.055	0.055	0.000	0.000	0.000
88	A	89	PHE	0	0.013	0.006	29.528	-0.004	-0.004	0.000	0.000	0.000
89	A	90	PHE	0	-0.015	-0.021	28.748	0.002	0.002	0.000	0.000	0.000
90	A	91	LYS	1	0.865	0.945	30.546	0.024	0.024	0.000	0.000	0.000
91	A	92	PHE	0	-0.002	-0.004	28.197	-0.001	-0.001	0.000	0.000	0.000
92	A	93	GLU	-1	-0.815	-0.933	32.038	-0.027	-0.027	0.000	0.000	0.000
93	A	94	ASN	0	-0.078	-0.048	34.079	-0.001	-0.001	0.000	0.000	0.000
94	A	95	GLY	0	-0.021	-0.013	32.266	-0.001	-0.001	0.000	0.000	0.000
95	A	96	ALA	0	-0.038	-0.012	33.337	-0.003	-0.003	0.000	0.000	0.000
96	A	97	ALA	0	0.002	0.005	33.093	0.001	0.001	0.000	0.000	0.000
97	A	98	SER	0	-0.033	-0.016	34.653	0.003	0.003	0.000	0.000	0.000
98	A	99	VAL	0	-0.013	-0.019	35.111	-0.001	-0.001	0.000	0.000	0.000
99	A	100	ILE	0	-0.043	0.003	32.890	0.002	0.002	0.000	0.000	0.000
100	A	101	ALA	0	-0.012	-0.014	35.079	0.003	0.003	0.000	0.000	0.000
101	A	102	GLU	-1	-0.920	-0.968	34.368	-0.039	-0.039	0.000	0.000	0.000
102	A	103	TYR	0	-0.006	0.002	33.733	0.004	0.004	0.000	0.000	0.000
103	A	104	LYS	1	0.876	0.933	34.541	0.034	0.034	0.000	0.000	0.000
104	A	105	THR	0	-0.034	-0.028	32.195	0.005	0.005	0.000	0.000	0.000
105	A	106	PRO	0	-0.029	-0.004	33.828	-0.003	-0.003	0.000	0.000	0.000
106	A	107	ILE	0	-0.090	-0.024	28.171	0.000	0.000	0.000	0.000	0.000
107	A	108	ASP	-1	-0.868	-0.932	29.751	-0.052	-0.052	0.000	0.000	0.000
108	A	109	VAL	0	-0.036	-0.054	26.838	-0.004	-0.004	0.000	0.000	0.000
109	A	110	ASN	0	-0.098	-0.054	24.591	-0.006	-0.006	0.000	0.000	0.000
110	A	111	LYS	1	0.935	0.983	25.523	0.051	0.051	0.000	0.000	0.000
111	A	112	LYS	1	0.913	0.967	17.905	0.076	0.076	0.000	0.000	0.000
112	A	113	TYR	0	0.038	0.040	22.540	0.011	0.011	0.000	0.000	0.000
113	A	114	HIS	1	0.785	0.855	18.198	0.014	0.014	0.000	0.000	0.000
114	A	115	LEU	0	0.003	0.008	21.422	0.006	0.006	0.000	0.000	0.000
115	A	116	LYS	1	0.973	0.978	21.457	-0.022	-0.022	0.000	0.000	0.000
116	A	117	THR	0	-0.010	-0.006	23.097	-0.001	-0.001	0.000	0.000	0.000
117	A	118	GLU	-1	-0.894	-0.956	24.018	0.019	0.019	0.000	0.000	0.000
118	A	119	ALA	0	0.008	0.009	26.215	-0.004	-0.004	0.000	0.000	0.000
119	A	120	GLU	-1	-0.889	-0.951	27.629	0.023	0.023	0.000	0.000	0.000
120	A	121	GLY	0	0.012	0.004	30.333	-0.002	-0.002	0.000	0.000	0.000
121	A	122	ASP	-1	-0.906	-0.952	32.026	-0.005	-0.005	0.000	0.000	0.000
122	A	123	ARG	1	0.812	0.868	33.263	-0.004	-0.004	0.000	0.000	0.000
123	A	124	PHE	0	-0.011	-0.011	28.654	0.000	0.000	0.000	0.000	0.000
124	A	125	LYS	1	0.904	0.967	29.687	-0.007	-0.007	0.000	0.000	0.000
125	A	126	ILE	0	0.013	0.008	27.075	-0.001	-0.001	0.000	0.000	0.000
126	A	127	TYR	0	-0.037	-0.036	26.285	0.001	0.001	0.000	0.000	0.000
127	A	128	LEU	0	0.021	0.007	26.081	-0.005	-0.005	0.000	0.000	0.000
128	A	129	ASP	-1	-0.922	-0.981	25.469	-0.033	-0.033	0.000	0.000	0.000
129	A	130	ASP	-1	-0.978	-0.994	26.024	0.014	0.014	0.000	0.000	0.000
130	A	131	ARG	1	0.939	0.985	27.330	0.016	0.016	0.000	0.000	0.000
131	A	132	LEU	0	-0.017	-0.004	30.381	-0.003	-0.003	0.000	0.000	0.000
132	A	133	VAL	0	-0.058	-0.028	30.505	0.000	0.000	0.000	0.000	0.000
133	A	134	ILE	0	-0.031	-0.015	31.524	-0.001	-0.001	0.000	0.000	0.000
134	A	135	ASP	-1	-0.794	-0.859	32.511	0.000	0.000	0.000	0.000	0.000
135	A	136	ALA	0	-0.013	-0.002	34.082	0.000	0.000	0.000	0.000	0.000
136	A	137	HIS	0	-0.006	-0.014	34.457	0.001	0.001	0.000	0.000	0.000
137	A	138	ASP	-1	-0.795	-0.873	34.077	-0.024	-0.024	0.000	0.000	0.000
138	A	139	SER	0	0.016	-0.006	34.761	0.000	0.000	0.000	0.000	0.000
139	A	140	VAL	0	-0.047	-0.002	34.291	0.001	0.001	0.000	0.000	0.000
140	A	141	PHE	0	-0.002	0.009	30.147	0.000	0.000	0.000	0.000	0.000
141	A	142	SER	0	0.045	0.003	30.986	0.002	0.002	0.000	0.000	0.000
142	A	143	GLU	-1	-0.970	-0.986	26.749	0.004	0.004	0.000	0.000	0.000
143	A	144	GLY	0	-0.006	0.002	25.056	-0.004	-0.004	0.000	0.000	0.000
144	A	145	GLN	0	-0.055	-0.043	19.438	0.013	0.013	0.000	0.000	0.000
145	A	146	PHE	0	0.006	0.007	17.575	0.001	0.001	0.000	0.000	0.000
146	A	147	GLY	0	0.027	0.000	17.766	-0.015	-0.015	0.000	0.000	0.000
147	A	148	LEU	0	-0.071	-0.002	14.894	0.006	0.006	0.000	0.000	0.000
148	A	149	ASN	0	0.003	-0.014	19.310	-0.003	-0.003	0.000	0.000	0.000
149	A	150	VAL	0	-0.038	-0.009	21.139	-0.004	-0.004	0.000	0.000	0.000
150	A	151	TRP	0	0.033	0.021	23.812	0.004	0.004	0.000	0.000	0.000
151	A	152	ASP	-1	-0.848	-0.916	27.520	-0.079	-0.079	0.000	0.000	0.000
152	A	153	ALA	0	-0.015	-0.019	25.514	0.004	0.004	0.000	0.000	0.000
153	A	154	THR	0	0.023	0.011	21.539	-0.016	-0.016	0.000	0.000	0.000
154	A	155	ALA	0	-0.023	-0.008	21.149	0.013	0.013	0.000	0.000	0.000
155	A	156	VAL	0	-0.038	-0.016	15.238	-0.025	-0.025	0.000	0.000	0.000
156	A	157	PHE	0	0.014	0.016	15.083	0.033	0.033	0.000	0.000	0.000
157	A	158	GLN	0	0.063	0.020	10.278	-0.072	-0.072	0.000	0.000	0.000
158	A	159	ASN	0	-0.050	-0.017	11.689	0.061	0.061	0.000	0.000	0.000
159	A	160	VAL	0	-0.005	0.015	12.069	0.024	0.024	0.000	0.000	0.000
160	A	161	THR	0	0.016	0.011	12.531	0.013	0.013	0.000	0.000	0.000
161	A	162	LYS	1	0.932	0.969	14.634	-0.067	-0.067	0.000	0.000	0.000
162	A	163	GLU	-1	-0.928	-0.954	16.633	0.140	0.140	0.000	0.000	0.000
163	A	164	SER	0	-0.040	-0.030	19.421	-0.013	-0.013	0.000	0.000	0.000
164	A	165	LEU	0	-0.032	-0.008	22.084	0.009	0.009	0.000	0.000	0.000
165	A	166	GLU	-1	-0.945	-0.980	25.598	0.043	0.043	0.000	0.000	0.000
166	A	167	HIS	0	0.000	0.013	28.662	-0.003	-0.003	0.000	0.000	0.000
167	A	168	NME	0	-0.024	-0.007	31.517	0.002	0.002	0.000	0.000	0.000

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