FMO DATABASE

FMODB ID: 14J3Z

Calculation Name: 4ZZK-A-Xray323

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ZZK

Chain ID: A

ChEMBL ID:

UniProt ID: B5Z7R3

Base Structure: X-ray

Registration Date: 2021-09-07

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	146
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1325305.066812
FMO2-HF: Nuclear repulsion	1267726.300172
FMO2-HF: Total energy	-57578.76664
FMO2-MP2: Total energy	-57747.052652

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:127:ASN )

Summations of interaction energy for fragment #1(A:127:ASN )

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.
-1.945	0.372	2.725	-2.325	-2.718	-0.004

Interaction energy analysis for fragmet #1(A:127:ASN )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.019 / 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	129	VAL	0	0.081	0.027	3.897	-0.663	0.649	-0.009	-0.599	-0.705	0.001
4	A	130	SER	0	-0.028	-0.009	5.997	-0.004	-0.004	0.000	0.000	0.000	0.000
5	A	131	MET	0	-0.011	-0.007	7.713	-0.021	-0.021	0.000	0.000	0.000	0.000
6	A	132	ILE	0	-0.008	0.008	8.613	-0.095	-0.095	0.000	0.000	0.000	0.000
7	A	133	GLY	0	0.003	0.010	11.612	0.019	0.019	0.000	0.000	0.000	0.000
8	A	134	LYS	1	0.811	0.916	13.180	-0.680	-0.680	0.000	0.000	0.000	0.000
9	A	135	ILE	0	0.017	0.022	15.840	-0.029	-0.029	0.000	0.000	0.000	0.000
10	A	136	ALA	0	0.012	-0.007	14.621	0.065	0.065	0.000	0.000	0.000	0.000
11	A	137	GLU	-1	-0.785	-0.864	16.646	0.223	0.223	0.000	0.000	0.000	0.000
12	A	138	THR	0	-0.043	-0.060	15.813	0.047	0.047	0.000	0.000	0.000	0.000
13	A	139	ASP	-1	-0.903	-0.956	17.871	0.273	0.273	0.000	0.000	0.000	0.000
14	A	140	VAL	0	0.009	0.008	18.600	-0.047	-0.047	0.000	0.000	0.000	0.000
15	A	141	SER	0	-0.009	-0.015	21.184	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	142	GLY	0	-0.047	-0.030	24.592	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	143	ALA	0	0.016	0.019	25.064	0.004	0.004	0.000	0.000	0.000	0.000
18	A	144	ASN	0	0.013	-0.001	26.897	0.001	0.001	0.000	0.000	0.000	0.000
19	A	145	PHE	0	0.009	0.026	28.721	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	146	ASP	-1	-0.840	-0.918	31.987	-0.015	-0.015	0.000	0.000	0.000	0.000
21	A	147	GLY	0	0.021	0.002	33.362	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	148	ASN	0	-0.105	-0.059	36.360	0.003	0.003	0.000	0.000	0.000	0.000
23	A	149	ASN	0	-0.061	-0.053	33.909	0.001	0.001	0.000	0.000	0.000	0.000
24	A	150	LYS	1	0.903	0.965	33.980	0.013	0.013	0.000	0.000	0.000	0.000
25	A	151	LEU	0	0.002	0.003	28.324	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	152	SER	0	0.025	0.002	27.828	0.004	0.004	0.000	0.000	0.000	0.000
27	A	153	PHE	0	-0.029	-0.017	26.081	0.004	0.004	0.000	0.000	0.000	0.000
28	A	154	SER	0	0.027	0.021	22.958	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	155	LEU	0	-0.023	-0.011	24.912	0.013	0.013	0.000	0.000	0.000	0.000
30	A	156	PHE	0	0.036	0.029	21.941	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	157	PHE	0	-0.006	0.009	24.758	0.008	0.008	0.000	0.000	0.000	0.000
32	A	158	ASP	-1	-0.756	-0.872	24.622	0.211	0.211	0.000	0.000	0.000	0.000
33	A	159	GLU	-1	-0.955	-0.972	26.696	0.141	0.141	0.000	0.000	0.000	0.000
34	A	160	LYS	1	0.883	0.937	30.178	-0.088	-0.088	0.000	0.000	0.000	0.000
35	A	161	ILE	0	0.008	0.017	32.005	0.002	0.002	0.000	0.000	0.000	0.000
36	A	162	ASP	-1	-0.855	-0.927	34.586	0.069	0.069	0.000	0.000	0.000	0.000
37	A	163	ALA	0	-0.023	-0.025	38.200	0.001	0.001	0.000	0.000	0.000	0.000
38	A	164	SER	0	-0.112	-0.053	40.721	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	165	LYS	1	0.915	0.977	38.545	-0.094	-0.094	0.000	0.000	0.000	0.000
40	A	166	GLY	0	0.004	0.000	40.415	0.004	0.004	0.000	0.000	0.000	0.000
41	A	167	VAL	0	-0.033	-0.036	41.887	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	168	PRO	0	0.010	0.024	36.698	0.003	0.003	0.000	0.000	0.000	0.000
43	A	169	ALA	0	0.004	-0.026	36.728	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	170	ILE	0	0.021	0.015	32.243	0.008	0.008	0.000	0.000	0.000	0.000
45	A	171	GLN	0	-0.027	-0.015	33.994	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	172	ILE	0	0.021	0.008	33.330	0.007	0.007	0.000	0.000	0.000	0.000
47	A	173	LEU	0	-0.011	-0.015	33.636	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	174	ASN	0	0.055	0.033	33.637	0.006	0.006	0.000	0.000	0.000	0.000
49	A	175	GLU	-1	-0.906	-0.974	32.451	0.053	0.053	0.000	0.000	0.000	0.000
50	A	176	ASN	0	-0.057	-0.025	34.125	0.007	0.007	0.000	0.000	0.000	0.000
51	A	177	ASN	0	-0.062	-0.032	33.859	0.005	0.005	0.000	0.000	0.000	0.000
52	A	178	GLU	-1	-0.881	-0.937	36.339	0.048	0.048	0.000	0.000	0.000	0.000
53	A	179	LEU	0	-0.049	-0.026	38.278	0.001	0.001	0.000	0.000	0.000	0.000
54	A	180	VAL	0	-0.011	-0.005	37.806	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	181	LYS	1	0.894	0.946	37.783	-0.035	-0.035	0.000	0.000	0.000	0.000
56	A	182	THR	0	0.006	0.018	37.989	0.008	0.008	0.000	0.000	0.000	0.000
57	A	183	ILE	0	-0.008	0.000	34.845	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	184	PRO	0	-0.007	0.007	37.335	0.006	0.006	0.000	0.000	0.000	0.000
59	A	185	LEU	0	0.016	-0.008	33.422	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	186	LYS	1	0.936	0.972	37.285	-0.041	-0.041	0.000	0.000	0.000	0.000
61	A	187	ASP	-1	-0.913	-0.961	39.374	0.039	0.039	0.000	0.000	0.000	0.000
62	A	188	TYR	0	-0.023	-0.001	33.845	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	189	ASN	0	0.042	0.011	35.275	0.009	0.009	0.000	0.000	0.000	0.000
64	A	190	GLY	0	-0.055	-0.031	36.053	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	191	GLN	0	-0.023	-0.011	31.475	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	192	LYS	1	0.972	0.967	26.275	-0.134	-0.134	0.000	0.000	0.000	0.000
67	A	193	GLY	0	0.009	0.021	24.965	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	194	TYR	0	0.006	-0.031	18.201	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	195	ILE	0	-0.042	-0.001	24.776	-0.015	-0.015	0.000	0.000	0.000	0.000
70	A	196	ASN	0	-0.019	-0.017	25.670	0.013	0.013	0.000	0.000	0.000	0.000
71	A	197	PHE	0	0.007	-0.005	28.551	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	198	GLU	-1	-0.864	-0.942	30.480	0.000	0.000	0.000	0.000	0.000	0.000
73	A	199	TRP	0	-0.031	-0.014	33.101	0.005	0.005	0.000	0.000	0.000	0.000
74	A	200	ASP	-1	-0.827	-0.907	34.958	0.016	0.016	0.000	0.000	0.000	0.000
75	A	201	GLY	0	0.048	0.020	36.827	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	202	THR	0	-0.143	-0.075	37.644	0.000	0.000	0.000	0.000	0.000	0.000
77	A	203	ASN	0	0.083	0.026	40.097	0.003	0.003	0.000	0.000	0.000	0.000
78	A	204	GLU	-1	-0.847	-0.949	42.179	0.039	0.039	0.000	0.000	0.000	0.000
79	A	205	LYS	1	0.866	0.938	44.555	-0.026	-0.026	0.000	0.000	0.000	0.000
80	A	206	GLY	0	0.021	0.027	44.877	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	207	GLU	-1	-0.962	-0.984	45.406	0.014	0.014	0.000	0.000	0.000	0.000
82	A	208	LYS	1	0.902	0.958	39.814	0.002	0.002	0.000	0.000	0.000	0.000
83	A	209	VAL	0	-0.010	0.009	37.511	0.000	0.000	0.000	0.000	0.000	0.000
84	A	210	PRO	0	0.009	0.007	38.678	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	211	LYS	1	0.977	1.012	32.036	0.008	0.008	0.000	0.000	0.000	0.000
86	A	212	GLY	0	0.010	0.003	32.767	0.001	0.001	0.000	0.000	0.000	0.000
87	A	213	ASN	0	-0.013	0.002	26.685	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	214	TYR	0	-0.025	-0.052	30.294	0.003	0.003	0.000	0.000	0.000	0.000
89	A	215	LYS	1	0.908	0.964	28.942	-0.094	-0.094	0.000	0.000	0.000	0.000
90	A	216	ILE	0	0.014	0.018	28.771	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	217	LYS	1	0.951	0.966	28.650	-0.095	-0.095	0.000	0.000	0.000	0.000
92	A	218	ALA	0	-0.004	0.004	30.688	-0.012	-0.012	0.000	0.000	0.000	0.000
93	A	219	GLU	-1	-0.904	-0.925	32.238	0.107	0.107	0.000	0.000	0.000	0.000
94	A	220	TYR	0	0.007	-0.029	29.080	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	221	ASN	0	0.031	0.013	34.386	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	222	LEU	0	-0.031	0.005	36.975	0.006	0.006	0.000	0.000	0.000	0.000
97	A	223	ASP	-1	-0.817	-0.910	37.772	0.110	0.110	0.000	0.000	0.000	0.000
98	A	224	SER	0	-0.055	-0.040	39.689	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	225	HIS	0	-0.032	-0.008	41.748	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	226	SER	0	-0.034	-0.037	39.230	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	227	LYS	1	0.908	0.955	41.562	-0.082	-0.082	0.000	0.000	0.000	0.000
102	A	228	GLN	0	0.020	0.015	37.034	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	229	TYR	0	0.060	0.044	35.970	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	230	LEU	0	0.016	0.032	31.512	0.008	0.008	0.000	0.000	0.000	0.000
105	A	231	GLN	0	-0.008	-0.022	30.180	-0.016	-0.016	0.000	0.000	0.000	0.000
106	A	232	THR	0	-0.035	-0.031	26.188	0.018	0.018	0.000	0.000	0.000	0.000
107	A	233	ARG	1	0.806	0.892	21.358	-0.265	-0.265	0.000	0.000	0.000	0.000
108	A	234	ILE	0	0.023	0.020	23.745	0.010	0.010	0.000	0.000	0.000	0.000
109	A	235	GLY	0	0.032	0.023	20.506	0.008	0.008	0.000	0.000	0.000	0.000
110	A	236	ARG	1	0.747	0.864	19.631	-0.201	-0.201	0.000	0.000	0.000	0.000
111	A	237	GLY	0	0.043	0.012	19.217	-0.041	-0.041	0.000	0.000	0.000	0.000
112	A	238	GLU	-1	-0.934	-0.950	17.019	0.253	0.253	0.000	0.000	0.000	0.000
113	A	239	VAL	0	-0.012	0.027	11.058	-0.018	-0.018	0.000	0.000	0.000	0.000
114	A	240	GLU	-1	-0.830	-0.932	14.269	0.092	0.092	0.000	0.000	0.000	0.000
115	A	241	SER	0	-0.065	-0.040	11.608	-0.100	-0.100	0.000	0.000	0.000	0.000
116	A	242	VAL	0	-0.005	-0.001	5.296	0.105	0.105	0.000	0.000	0.000	0.000
117	A	243	ILE	0	-0.023	-0.006	8.424	-0.267	-0.267	0.000	0.000	0.000	0.000
118	A	244	PHE	0	-0.005	-0.015	2.120	-1.041	-0.368	2.721	-1.600	-1.794	-0.006
119	A	245	ASP	-1	-0.930	-0.961	7.625	-0.572	-0.572	0.000	0.000	0.000	0.000
120	A	246	LYS	1	0.896	0.952	10.014	0.646	0.646	0.000	0.000	0.000	0.000
121	A	247	GLY	0	0.064	0.017	7.510	0.135	0.135	0.000	0.000	0.000	0.000
122	A	248	LYS	1	0.933	0.967	5.745	-0.184	-0.184	0.000	0.000	0.000	0.000
123	A	249	PRO	0	0.013	0.018	3.533	-0.463	-0.131	0.013	-0.126	-0.219	0.001
124	A	250	MET	0	0.003	0.009	6.364	0.056	0.056	0.000	0.000	0.000	0.000
125	A	251	LEU	0	0.006	-0.003	9.031	0.001	0.001	0.000	0.000	0.000	0.000
126	A	252	ARG	1	0.928	0.970	11.310	-0.017	-0.017	0.000	0.000	0.000	0.000
127	A	253	MET	0	-0.040	-0.016	14.130	0.060	0.060	0.000	0.000	0.000	0.000
128	A	254	GLY	0	0.070	0.049	16.895	-0.012	-0.012	0.000	0.000	0.000	0.000
129	A	255	GLU	-1	-0.978	-0.998	18.959	-0.012	-0.012	0.000	0.000	0.000	0.000
130	A	256	MET	0	-0.074	-0.017	18.830	-0.015	-0.015	0.000	0.000	0.000	0.000
131	A	257	ILE	0	0.003	-0.004	13.521	0.016	0.016	0.000	0.000	0.000	0.000
132	A	258	LEU	0	0.003	0.005	14.270	-0.038	-0.038	0.000	0.000	0.000	0.000
133	A	259	PRO	0	0.052	0.017	11.116	0.078	0.078	0.000	0.000	0.000	0.000
134	A	260	ILE	0	-0.023	-0.019	6.229	0.132	0.132	0.000	0.000	0.000	0.000
135	A	261	ASP	-1	-0.996	-0.999	9.581	0.371	0.371	0.000	0.000	0.000	0.000
136	A	262	SER	0	0.039	0.039	11.809	-0.067	-0.067	0.000	0.000	0.000	0.000
137	A	263	ALA	0	-0.022	-0.007	12.276	-0.065	-0.065	0.000	0.000	0.000	0.000
138	A	264	ILE	0	-0.021	-0.022	14.088	0.057	0.057	0.000	0.000	0.000	0.000
139	A	265	GLU	-1	-0.966	-0.985	16.492	0.403	0.403	0.000	0.000	0.000	0.000
140	A	266	PHE	0	-0.006	-0.009	11.335	0.029	0.029	0.000	0.000	0.000	0.000
141	A	267	TYR	0	0.012	0.005	16.263	0.008	0.008	0.000	0.000	0.000	0.000
142	A	268	LYS	1	0.910	0.946	18.031	-0.436	-0.436	0.000	0.000	0.000	0.000
143	A	269	PRO	0	0.071	0.023	19.033	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	270	ASP	-1	-0.941	-0.962	22.205	0.208	0.208	0.000	0.000	0.000	0.000
145	A	271	GLN	0	-0.119	-0.052	23.547	0.012	0.012	0.000	0.000	0.000	0.000
146	A	272	LYS	0	0.078	0.052	23.670	-0.021	-0.021	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:127:ASN )