FMO DATABASE

FMODB ID: G69L1

Calculation Name: 1EZX-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1EZX

Chain ID: C

ChEMBL ID:

UniProt ID: P01009

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	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	143
LigandCharge	DCY=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1255385.419673
FMO2-HF: Nuclear repulsion	1198349.923832
FMO2-HF: Total energy	-57035.495842
FMO2-MP2: Total energy	-57192.501794

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(C:42:CYS)

Summations of interaction energy for fragment #1(C:42:CYS)

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.
-8.333	4.193	1.979	-5.716	-8.786	-0.018

Interaction energy analysis for fragmet #1(C:42:CYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.046 / q_NPA : -0.019

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	C	44	GLY	0	-0.016	-0.013	3.339	0.013	2.147	0.036	-1.103	-1.067	-0.001
4	C	45	SER	0	-0.004	0.003	6.035	0.153	0.153	0.000	0.000	0.000	0.000
5	C	46	LEU	0	0.000	-0.005	9.692	-0.019	-0.019	0.000	0.000	0.000	0.000
6	C	47	ILE	0	-0.014	-0.011	12.839	0.070	0.070	0.000	0.000	0.000	0.000
7	C	48	ASN	0	0.021	0.004	15.532	0.088	0.088	0.000	0.000	0.000	0.000
8	C	49	SER	0	0.023	0.002	17.008	-0.043	-0.043	0.000	0.000	0.000	0.000
9	C	50	GLN	0	-0.024	-0.006	17.832	0.006	0.006	0.000	0.000	0.000	0.000
10	C	51	TRP	0	0.023	0.015	13.430	-0.055	-0.055	0.000	0.000	0.000	0.000
11	C	52	VAL	0	0.027	0.011	8.875	0.085	0.085	0.000	0.000	0.000	0.000
12	C	53	VAL	0	-0.030	-0.004	9.239	-0.091	-0.091	0.000	0.000	0.000	0.000
13	C	54	SER	0	0.038	0.001	3.984	0.238	0.443	0.000	-0.045	-0.159	0.000
14	C	55	ALA	0	0.059	0.037	3.075	-1.308	-0.479	1.012	-0.504	-1.337	0.002
15	C	56	ALA	0	-0.033	-0.027	3.206	-5.704	-1.474	0.104	-2.244	-2.090	-0.011
18	C	60	LYS	1	0.916	0.954	3.867	-0.199	1.579	-0.023	-0.931	-0.823	0.003
19	C	61	SER	0	0.051	0.046	3.701	2.042	2.706	0.021	-0.117	-0.568	0.000
20	C	85	ALA	0	0.001	-0.002	11.912	-0.028	-0.028	0.000	0.000	0.000	0.000
21	C	86	SER	0	-0.057	-0.027	13.991	0.058	0.058	0.000	0.000	0.000	0.000
22	C	87	LYS	1	0.920	0.950	13.651	0.763	0.763	0.000	0.000	0.000	0.000
23	C	88	SER	0	0.015	-0.002	8.756	-0.039	-0.039	0.000	0.000	0.000	0.000
24	C	89	ILE	0	-0.026	-0.012	10.371	0.185	0.185	0.000	0.000	0.000	0.000
25	C	90	VAL	0	0.037	0.009	6.695	-0.236	-0.236	0.000	0.000	0.000	0.000
26	C	91	HIS	0	0.048	0.028	9.157	0.412	0.412	0.000	0.000	0.000	0.000
27	C	92	PRO	0	0.003	-0.001	10.713	-0.091	-0.091	0.000	0.000	0.000	0.000
28	C	93	SER	0	-0.035	-0.022	12.254	0.217	0.217	0.000	0.000	0.000	0.000
29	C	94	TYR	0	-0.002	0.017	3.367	-0.718	-1.010	0.167	0.618	-0.492	-0.003
30	C	95	ASN	0	0.017	0.014	8.631	0.395	0.395	0.000	0.000	0.000	0.000
31	C	96	SER	0	0.044	0.008	5.776	-0.300	-0.300	0.000	0.000	0.000	0.000
32	C	97	ASN	0	-0.035	-0.010	6.786	0.787	0.787	0.000	0.000	0.000	0.000
33	C	98	THR	0	0.002	-0.007	9.373	0.090	0.090	0.000	0.000	0.000	0.000
34	C	99	LEU	0	0.021	0.023	4.374	-0.548	-0.416	-0.001	-0.033	-0.098	0.000
35	C	100	ASN	0	0.068	0.039	7.480	-0.118	-0.118	0.000	0.000	0.000	0.000
36	C	101	ASN	0	-0.013	-0.013	9.177	-0.153	-0.153	0.000	0.000	0.000	0.000
37	C	102	ASP	-1	-0.708	-0.824	3.810	-8.884	-8.236	0.039	-0.329	-0.358	-0.003
38	C	103	ILE	0	-0.049	-0.021	6.431	0.490	0.490	0.000	0.000	0.000	0.000
39	C	104	MET	0	-0.035	0.007	5.080	-0.745	-0.600	-0.001	-0.041	-0.103	0.000
40	C	105	LEU	0	-0.003	0.003	7.935	0.267	0.267	0.000	0.000	0.000	0.000
41	C	106	ILE	0	0.009	0.002	6.069	0.006	0.006	0.000	0.000	0.000	0.000
42	C	107	LYS	1	0.877	0.957	10.453	0.751	0.751	0.000	0.000	0.000	0.000
43	C	108	LEU	0	0.052	0.023	12.456	0.065	0.065	0.000	0.000	0.000	0.000
44	C	109	LYS	1	0.967	0.984	15.248	0.626	0.626	0.000	0.000	0.000	0.000
45	C	121	ILE	0	0.057	0.038	13.081	0.009	0.009	0.000	0.000	0.000	0.000
46	C	122	SER	0	-0.061	-0.028	16.538	0.014	0.014	0.000	0.000	0.000	0.000
47	C	123	LEU	0	0.047	0.015	15.576	0.005	0.005	0.000	0.000	0.000	0.000
48	C	124	PRO	0	-0.006	0.021	16.898	0.055	0.055	0.000	0.000	0.000	0.000
49	C	125	THR	0	0.002	-0.014	19.934	-0.020	-0.020	0.000	0.000	0.000	0.000
50	C	127	SER	0	0.003	0.001	22.564	0.035	0.035	0.000	0.000	0.000	0.000
51	C	128	CYS	0	-0.061	-0.025	14.496	-0.047	-0.047	0.000	0.000	0.000	0.000
52	C	129	ALA	0	0.044	0.030	19.234	0.027	0.027	0.000	0.000	0.000	0.000
53	C	130	SER	0	-0.020	-0.006	21.250	0.011	0.011	0.000	0.000	0.000	0.000
54	C	132	ALA	0	0.021	0.005	23.263	0.001	0.001	0.000	0.000	0.000	0.000
55	C	133	GLY	0	0.017	0.020	23.761	-0.002	-0.002	0.000	0.000	0.000	0.000
56	C	134	THR	0	-0.061	-0.041	21.707	-0.014	-0.014	0.000	0.000	0.000	0.000
57	C	135	GLN	0	0.028	-0.020	21.296	-0.017	-0.017	0.000	0.000	0.000	0.000
58	C	136	CYS	0	-0.047	-0.024	15.237	0.056	0.056	0.000	0.000	0.000	0.000
59	C	137	LEU	0	0.050	0.029	16.323	0.034	0.034	0.000	0.000	0.000	0.000
60	C	138	ILE	0	0.007	0.026	10.160	-0.051	-0.051	0.000	0.000	0.000	0.000
61	C	157	DCY	-1	-0.851	-0.884	15.696	-0.281	-0.281	0.000	0.000	0.000	0.000
62	C	158	LEU	0	-0.063	-0.084	14.186	-0.016	-0.016	0.000	0.000	0.000	0.000
63	C	159	LYN	0	0.021	0.020	15.766	-0.008	-0.008	0.000	0.000	0.000	0.000
64	C	160	ALA	0	0.003	0.014	15.757	0.045	0.045	0.000	0.000	0.000	0.000
65	C	161	PRO	0	0.024	0.041	17.779	-0.026	-0.026	0.000	0.000	0.000	0.000
66	C	162	ILE	0	-0.021	-0.023	18.087	0.030	0.030	0.000	0.000	0.000	0.000
67	C	163	LEU	0	0.027	0.018	18.922	0.000	0.000	0.000	0.000	0.000	0.000
68	C	164	SER	0	0.003	-0.003	21.842	-0.019	-0.019	0.000	0.000	0.000	0.000
69	C	165	ASP	-1	-0.823	-0.911	20.492	-0.053	-0.053	0.000	0.000	0.000	0.000
70	C	166	SER	0	0.041	0.025	22.005	0.022	0.022	0.000	0.000	0.000	0.000
71	C	167	SER	0	0.016	0.000	23.515	0.025	0.025	0.000	0.000	0.000	0.000
72	C	168	CYS	0	-0.009	0.012	14.809	0.096	0.096	0.000	0.000	0.000	0.000
73	C	169	LYS	1	0.854	0.898	19.326	0.103	0.103	0.000	0.000	0.000	0.000
74	C	170	DSN	0	-0.021	-0.010	20.574	0.023	0.023	0.000	0.000	0.000	0.000
75	C	171	ALA	0	0.017	0.032	20.000	0.027	0.027	0.000	0.000	0.000	0.000
76	C	172	TYR	0	-0.017	-0.023	15.112	0.095	0.095	0.000	0.000	0.000	0.000
77	C	173	PRO	0	0.029	0.022	17.590	-0.041	-0.041	0.000	0.000	0.000	0.000
78	C	174	GLY	0	0.002	-0.009	18.187	0.049	0.049	0.000	0.000	0.000	0.000
79	C	175	GLN	0	-0.005	-0.001	12.342	-0.048	-0.048	0.000	0.000	0.000	0.000
80	C	176	ILE	0	-0.001	0.009	13.135	-0.092	-0.092	0.000	0.000	0.000	0.000
81	C	177	THR	0	0.022	-0.010	13.050	-0.007	-0.007	0.000	0.000	0.000	0.000
82	C	178	SER	0	0.036	0.008	15.637	0.004	0.004	0.000	0.000	0.000	0.000
83	C	179	ASN	0	-0.018	-0.001	13.479	0.065	0.065	0.000	0.000	0.000	0.000
84	C	180	MET	0	-0.039	0.022	9.532	-0.014	-0.014	0.000	0.000	0.000	0.000
85	C	181	PHE	0	-0.027	-0.019	14.290	0.031	0.031	0.000	0.000	0.000	0.000
86	C	183	ALA	0	-0.004	0.000	14.942	-0.064	-0.064	0.000	0.000	0.000	0.000
87	C	184	GLY	0	0.034	0.021	15.519	0.071	0.071	0.000	0.000	0.000	0.000
88	C	184	TYR	0	-0.006	-0.033	17.610	-0.024	-0.024	0.000	0.000	0.000	0.000
89	C	185	LEU	0	-0.023	-0.012	20.849	0.037	0.037	0.000	0.000	0.000	0.000
90	C	185	GLU	-1	-0.818	-0.905	21.442	0.306	0.306	0.000	0.000	0.000	0.000
91	C	186	GLY	0	0.028	-0.005	22.425	0.031	0.031	0.000	0.000	0.000	0.000
92	C	187	GLY	0	0.018	-0.004	23.601	-0.020	-0.020	0.000	0.000	0.000	0.000
93	C	188	LYS	1	0.847	0.919	22.338	-0.180	-0.180	0.000	0.000	0.000	0.000
94	C	189	ASP	-1	-0.794	-0.897	19.965	0.020	0.020	0.000	0.000	0.000	0.000
95	C	190	SER	-1	-0.767	-0.869	17.643	0.104	0.104	0.000	0.000	0.000	0.000
96	C	191	CYS	0	-0.267	-0.158	13.247	0.023	0.023	0.000	0.000	0.000	0.000
97	C	192	GLN	0	0.037	0.020	8.950	-0.046	-0.046	0.000	0.000	0.000	0.000
98	C	193	GLY	0	0.042	0.033	9.091	-0.146	-0.146	0.000	0.000	0.000	0.000
99	C	194	ASP	-1	-0.872	-0.950	7.633	1.683	1.683	0.000	0.000	0.000	0.000
100	C	195	SER	0	-0.102	-0.069	2.460	0.923	2.408	0.625	-0.794	-1.315	-0.004
101	C	196	GLY	0	0.028	0.031	3.786	-1.974	-1.662	0.004	-0.178	-0.138	-0.001
102	C	197	GLY	0	-0.011	-0.001	5.161	-0.250	-0.179	-0.002	-0.002	-0.067	0.000
103	C	198	PRO	0	-0.026	-0.030	7.510	0.334	0.334	0.000	0.000	0.000	0.000
104	C	199	VAL	0	0.032	0.029	9.229	0.006	0.006	0.000	0.000	0.000	0.000
105	C	200	VAL	0	-0.008	-0.018	12.814	-0.069	-0.069	0.000	0.000	0.000	0.000
106	C	202	SER	0	0.027	0.004	18.928	-0.010	-0.010	0.000	0.000	0.000	0.000
107	C	203	GLY	0	0.035	0.028	19.314	0.004	0.004	0.000	0.000	0.000	0.000
108	C	204	LYS	1	0.791	0.891	18.444	0.418	0.418	0.000	0.000	0.000	0.000
109	C	209	LEU	0	0.020	0.015	10.867	0.019	0.019	0.000	0.000	0.000	0.000
110	C	210	GLN	0	-0.018	-0.040	14.277	0.000	0.000	0.000	0.000	0.000	0.000
111	C	211	GLY	0	-0.013	-0.009	12.264	-0.010	-0.010	0.000	0.000	0.000	0.000
112	C	212	ILE	0	-0.020	-0.008	6.067	-0.088	-0.088	0.000	0.000	0.000	0.000
113	C	213	VAL	0	0.027	0.037	5.599	-0.184	-0.184	0.000	0.000	0.000	0.000
114	C	214	SER	0	-0.012	-0.011	5.650	0.619	0.804	-0.002	-0.013	-0.171	0.000
115	C	215	TRP	0	-0.028	-0.043	6.865	0.946	0.946	0.000	0.000	0.000	0.000
116	C	216	GLY	0	0.055	0.042	8.011	0.581	0.581	0.000	0.000	0.000	0.000
117	C	217	SER	0	-0.054	-0.024	8.225	-0.346	-0.346	0.000	0.000	0.000	0.000
118	C	219	GLY	0	0.064	0.024	9.826	-0.015	-0.015	0.000	0.000	0.000	0.000
119	C	221	ALA	0	0.047	0.036	15.146	-0.005	-0.005	0.000	0.000	0.000	0.000
120	C	221	GLN	0	-0.025	-0.020	17.841	-0.011	-0.011	0.000	0.000	0.000	0.000
121	C	222	LYS	1	0.766	0.912	20.063	-0.279	-0.279	0.000	0.000	0.000	0.000
122	C	223	ASN	0	-0.036	-0.038	15.050	-0.030	-0.030	0.000	0.000	0.000	0.000
123	C	224	LYS	1	0.916	0.949	17.424	-0.437	-0.437	0.000	0.000	0.000	0.000
124	C	225	PRO	0	-0.020	0.007	16.634	-0.006	-0.006	0.000	0.000	0.000	0.000
125	C	226	GLY	0	0.037	0.054	12.647	0.121	0.121	0.000	0.000	0.000	0.000
126	C	227	VAL	0	-0.015	-0.015	11.814	-0.179	-0.179	0.000	0.000	0.000	0.000
127	C	228	TYR	0	-0.002	0.010	9.622	0.228	0.228	0.000	0.000	0.000	0.000
128	C	229	THR	0	0.000	-0.008	8.275	0.099	0.099	0.000	0.000	0.000	0.000
129	C	230	LYS	1	0.880	0.928	11.368	0.283	0.283	0.000	0.000	0.000	0.000
130	C	231	VAL	0	0.015	0.003	12.024	-0.078	-0.078	0.000	0.000	0.000	0.000
131	C	233	ASN	0	0.004	-0.007	15.879	0.043	0.043	0.000	0.000	0.000	0.000
132	C	234	TYR	0	-0.007	-0.021	12.716	-0.056	-0.056	0.000	0.000	0.000	0.000
133	C	235	VAL	0	-0.009	-0.002	16.044	-0.038	-0.038	0.000	0.000	0.000	0.000
134	C	236	SER	0	-0.003	0.003	18.321	0.004	0.004	0.000	0.000	0.000	0.000
135	C	237	TRP	0	0.076	0.035	11.022	0.007	0.007	0.000	0.000	0.000	0.000
136	C	238	ILE	0	0.021	0.014	13.469	-0.008	-0.008	0.000	0.000	0.000	0.000
137	C	239	LYS	1	0.946	0.971	16.393	0.552	0.552	0.000	0.000	0.000	0.000
138	C	240	GLN	0	0.046	0.031	19.959	0.024	0.024	0.000	0.000	0.000	0.000
139	C	241	THR	0	-0.009	0.008	14.805	0.022	0.022	0.000	0.000	0.000	0.000
140	C	242	ILE	0	-0.028	-0.027	15.984	0.025	0.025	0.000	0.000	0.000	0.000
141	C	243	ALA	0	-0.031	-0.009	18.624	0.035	0.035	0.000	0.000	0.000	0.000
142	C	244	SER	0	-0.009	-0.017	20.998	0.021	0.021	0.000	0.000	0.000	0.000
143	C	245	ASN	0	-0.040	-0.003	18.498	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:42:CYS)