FMO DATABASE

FMODB ID: V5781

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1251267.979807
FMO2-HF: Nuclear repulsion	1194234.195156
FMO2-HF: Total energy	-57033.784651
FMO2-MP2: Total energy	-57191.043772

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.
-9.022	3.121	0.88	-4.849	-8.176	-0.012

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 : -0.055 / q_NPA : -0.023

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	-0.052	-0.026	3.788	0.246	2.369	-0.026	-1.057	-1.040	0.001
4	C	45	SER	0	0.039	-0.002	6.078	0.120	0.120	0.000	0.000	0.000	0.000
5	C	46	LEU	0	0.004	0.015	9.498	0.064	0.064	0.000	0.000	0.000	0.000
6	C	47	ILE	0	0.002	0.011	12.961	0.084	0.084	0.000	0.000	0.000	0.000
7	C	48	ASN	0	-0.007	-0.004	15.453	0.087	0.087	0.000	0.000	0.000	0.000
8	C	49	SER	0	0.019	0.002	16.863	-0.071	-0.071	0.000	0.000	0.000	0.000
9	C	50	GLN	0	-0.015	-0.010	17.457	0.005	0.005	0.000	0.000	0.000	0.000
10	C	51	TRP	0	0.038	0.002	13.840	-0.044	-0.044	0.000	0.000	0.000	0.000
11	C	52	VAL	0	0.023	0.031	8.637	0.032	0.032	0.000	0.000	0.000	0.000
12	C	53	VAL	0	-0.024	-0.018	9.995	-0.038	-0.038	0.000	0.000	0.000	0.000
13	C	54	SER	0	0.019	-0.011	4.587	0.011	0.147	-0.002	-0.018	-0.115	0.000
14	C	55	ALA	0	0.019	0.021	3.315	-1.128	-0.217	0.457	-0.330	-1.038	0.002
15	C	56	ALA	0	-0.035	-0.025	3.251	-4.732	-0.882	0.016	-2.022	-1.843	-0.006
18	C	60	LYS	1	0.940	0.973	3.800	-1.850	0.664	-0.049	-1.264	-1.202	0.001
19	C	61	SER	0	0.046	0.035	3.324	2.396	3.321	0.128	-0.248	-0.806	0.000
20	C	85	ALA	0	-0.006	0.017	12.388	-0.039	-0.039	0.000	0.000	0.000	0.000
21	C	86	SER	0	-0.059	-0.028	14.006	0.077	0.077	0.000	0.000	0.000	0.000
22	C	87	LYS	1	0.903	0.959	13.797	0.595	0.595	0.000	0.000	0.000	0.000
23	C	88	SER	0	0.020	0.009	9.374	-0.191	-0.191	0.000	0.000	0.000	0.000
24	C	89	ILE	0	-0.015	-0.010	10.878	0.179	0.179	0.000	0.000	0.000	0.000
25	C	90	VAL	0	0.031	0.006	7.036	-0.193	-0.193	0.000	0.000	0.000	0.000
26	C	91	HIS	0	0.037	0.035	8.895	0.329	0.329	0.000	0.000	0.000	0.000
27	C	92	PRO	0	0.007	-0.003	10.397	-0.033	-0.033	0.000	0.000	0.000	0.000
28	C	93	SER	0	-0.017	-0.019	12.509	0.140	0.140	0.000	0.000	0.000	0.000
29	C	94	TYR	0	-0.005	0.007	3.307	0.163	-0.588	0.149	1.096	-0.494	-0.003
30	C	95	ASN	0	0.025	0.021	8.644	0.400	0.400	0.000	0.000	0.000	0.000
31	C	96	SER	0	0.005	-0.008	5.910	-0.444	-0.444	0.000	0.000	0.000	0.000
32	C	97	ASN	0	0.015	0.017	6.886	0.752	0.752	0.000	0.000	0.000	0.000
33	C	98	THR	0	-0.003	-0.017	9.674	0.030	0.030	0.000	0.000	0.000	0.000
34	C	99	LEU	0	0.033	0.022	4.466	-0.527	-0.391	-0.001	-0.025	-0.110	0.000
35	C	100	ASN	0	0.030	0.027	7.289	-0.192	-0.192	0.000	0.000	0.000	0.000
36	C	101	ASN	0	-0.009	0.005	9.198	-0.088	-0.088	0.000	0.000	0.000	0.000
37	C	102	ASP	-1	-0.721	-0.814	3.705	-9.439	-8.442	0.080	-0.599	-0.479	-0.005
38	C	103	ILE	0	-0.056	-0.031	6.386	0.126	0.126	0.000	0.000	0.000	0.000
39	C	104	MET	0	-0.009	0.004	5.960	-0.112	-0.112	0.000	0.000	0.000	0.000
40	C	105	LEU	0	-0.020	-0.003	8.295	0.144	0.144	0.000	0.000	0.000	0.000
41	C	106	ILE	0	0.035	0.020	6.555	0.076	0.076	0.000	0.000	0.000	0.000
42	C	107	LYS	1	0.871	0.947	10.732	0.584	0.584	0.000	0.000	0.000	0.000
43	C	108	LEU	0	0.050	-0.007	12.172	0.033	0.033	0.000	0.000	0.000	0.000
44	C	109	LYS	1	0.999	1.004	15.456	0.593	0.593	0.000	0.000	0.000	0.000
45	C	121	ILE	0	0.039	0.032	12.833	0.012	0.012	0.000	0.000	0.000	0.000
46	C	122	SER	0	-0.077	-0.041	16.314	0.024	0.024	0.000	0.000	0.000	0.000
47	C	123	LEU	0	0.012	-0.005	15.698	0.012	0.012	0.000	0.000	0.000	0.000
48	C	124	PRO	0	-0.005	0.021	16.683	0.041	0.041	0.000	0.000	0.000	0.000
49	C	125	THR	0	0.000	-0.011	19.693	-0.009	-0.009	0.000	0.000	0.000	0.000
50	C	127	SER	0	0.004	-0.004	22.363	0.029	0.029	0.000	0.000	0.000	0.000
51	C	128	CYS	0	-0.035	-0.019	14.528	-0.038	-0.038	0.000	0.000	0.000	0.000
52	C	129	ALA	0	0.028	0.026	19.400	0.024	0.024	0.000	0.000	0.000	0.000
53	C	130	SER	0	0.000	0.001	21.397	0.016	0.016	0.000	0.000	0.000	0.000
54	C	132	ALA	0	0.046	0.020	23.486	-0.004	-0.004	0.000	0.000	0.000	0.000
55	C	133	GLY	0	-0.024	0.009	23.957	-0.004	-0.004	0.000	0.000	0.000	0.000
56	C	134	THR	0	-0.067	-0.057	21.874	-0.011	-0.011	0.000	0.000	0.000	0.000
57	C	135	GLN	0	0.069	0.034	20.761	-0.019	-0.019	0.000	0.000	0.000	0.000
58	C	136	CYS	0	-0.075	-0.043	15.185	0.035	0.035	0.000	0.000	0.000	0.000
59	C	137	LEU	0	0.049	0.017	16.380	0.034	0.034	0.000	0.000	0.000	0.000
60	C	138	ILE	0	-0.002	0.019	10.264	-0.035	-0.035	0.000	0.000	0.000	0.000
61	C	157	DCY	-1	-0.874	-0.898	15.766	-0.358	-0.358	0.000	0.000	0.000	0.000
62	C	158	LEU	0	-0.050	-0.068	14.203	-0.018	-0.018	0.000	0.000	0.000	0.000
63	C	159	LYN	0	0.001	0.008	15.850	-0.023	-0.023	0.000	0.000	0.000	0.000
64	C	160	ALA	0	-0.007	-0.016	16.152	0.041	0.041	0.000	0.000	0.000	0.000
65	C	161	PRO	0	0.022	0.036	18.156	-0.027	-0.027	0.000	0.000	0.000	0.000
66	C	162	ILE	0	0.007	-0.009	18.283	0.026	0.026	0.000	0.000	0.000	0.000
67	C	163	LEU	0	-0.029	-0.002	19.030	0.003	0.003	0.000	0.000	0.000	0.000
68	C	164	SER	0	0.009	-0.014	21.805	-0.016	-0.016	0.000	0.000	0.000	0.000
69	C	165	ASP	-1	-0.790	-0.904	20.778	-0.015	-0.015	0.000	0.000	0.000	0.000
70	C	166	SER	0	0.027	0.037	22.421	0.018	0.018	0.000	0.000	0.000	0.000
71	C	167	SER	0	0.027	0.002	23.631	0.021	0.021	0.000	0.000	0.000	0.000
72	C	168	CYS	0	-0.016	0.014	15.239	0.071	0.071	0.000	0.000	0.000	0.000
73	C	169	LYS	1	0.884	0.900	19.747	0.062	0.062	0.000	0.000	0.000	0.000
74	C	170	DSN	0	-0.029	-0.013	20.755	0.028	0.028	0.000	0.000	0.000	0.000
75	C	171	ALA	0	-0.011	0.016	20.579	0.019	0.019	0.000	0.000	0.000	0.000
76	C	172	TYR	0	-0.180	-0.104	16.173	0.072	0.072	0.000	0.000	0.000	0.000
77	C	173	PRO	0	0.017	0.018	17.640	-0.021	-0.021	0.000	0.000	0.000	0.000
78	C	174	GLY	0	-0.011	-0.014	18.495	0.046	0.046	0.000	0.000	0.000	0.000
79	C	175	GLN	0	0.010	0.003	12.561	-0.080	-0.080	0.000	0.000	0.000	0.000
80	C	176	ILE	0	-0.021	0.004	13.393	-0.063	-0.063	0.000	0.000	0.000	0.000
81	C	177	THR	0	0.010	0.005	12.562	-0.002	-0.002	0.000	0.000	0.000	0.000
82	C	178	SER	0	0.011	-0.010	15.410	-0.004	-0.004	0.000	0.000	0.000	0.000
83	C	179	ASN	0	-0.068	-0.039	13.263	0.030	0.030	0.000	0.000	0.000	0.000
84	C	180	MET	0	-0.007	0.008	10.232	-0.058	-0.058	0.000	0.000	0.000	0.000
85	C	181	PHE	0	-0.029	-0.019	14.292	0.027	0.027	0.000	0.000	0.000	0.000
86	C	183	ALA	0	-0.021	-0.024	14.630	-0.058	-0.058	0.000	0.000	0.000	0.000
87	C	184	GLY	0	0.040	0.022	15.344	0.046	0.046	0.000	0.000	0.000	0.000
88	C	184	TYR	0	0.038	0.009	17.602	-0.025	-0.025	0.000	0.000	0.000	0.000
89	C	185	LEU	0	-0.015	0.010	20.820	0.039	0.039	0.000	0.000	0.000	0.000
90	C	185	GLU	-1	-0.811	-0.919	21.673	0.229	0.229	0.000	0.000	0.000	0.000
91	C	186	GLY	0	0.067	0.026	22.838	0.026	0.026	0.000	0.000	0.000	0.000
92	C	187	GLY	0	-0.032	-0.034	24.276	0.005	0.005	0.000	0.000	0.000	0.000
93	C	188	LYS	1	0.874	0.926	23.076	-0.154	-0.154	0.000	0.000	0.000	0.000
94	C	189	ASP	-1	-0.801	-0.887	20.445	-0.045	-0.045	0.000	0.000	0.000	0.000
95	C	190	SER	-1	-0.740	-0.854	17.148	-0.024	-0.024	0.000	0.000	0.000	0.000
96	C	191	CYS	0	-0.288	-0.167	13.250	0.097	0.097	0.000	0.000	0.000	0.000
97	C	192	GLN	0	0.052	0.010	8.914	-0.154	-0.154	0.000	0.000	0.000	0.000
98	C	193	GLY	0	0.042	0.023	9.273	-0.134	-0.134	0.000	0.000	0.000	0.000
99	C	194	ASP	-1	-0.868	-0.922	7.654	1.686	1.686	0.000	0.000	0.000	0.000
100	C	195	SER	0	-0.092	-0.054	2.845	1.036	1.966	0.130	-0.262	-0.799	-0.001
101	C	196	GLY	0	0.007	0.019	3.967	-1.859	-1.615	0.000	-0.110	-0.134	-0.001
102	C	197	GLY	0	-0.011	0.005	5.297	-0.047	-0.047	0.000	0.000	0.000	0.000
103	C	198	PRO	0	-0.034	-0.037	7.321	0.343	0.343	0.000	0.000	0.000	0.000
104	C	199	VAL	0	0.056	0.034	9.249	0.004	0.004	0.000	0.000	0.000	0.000
105	C	200	VAL	0	-0.038	-0.029	12.835	-0.032	-0.032	0.000	0.000	0.000	0.000
106	C	202	SER	0	0.022	0.004	18.691	0.010	0.010	0.000	0.000	0.000	0.000
107	C	203	GLY	0	0.013	0.013	18.879	0.006	0.006	0.000	0.000	0.000	0.000
108	C	204	LYS	1	0.898	0.950	18.184	0.373	0.373	0.000	0.000	0.000	0.000
109	C	209	LEU	0	0.006	-0.005	10.478	0.011	0.011	0.000	0.000	0.000	0.000
110	C	210	GLN	0	-0.002	-0.026	14.643	0.009	0.009	0.000	0.000	0.000	0.000
111	C	211	GLY	0	-0.017	-0.012	12.285	0.009	0.009	0.000	0.000	0.000	0.000
112	C	212	ILE	0	-0.014	0.011	6.065	-0.055	-0.055	0.000	0.000	0.000	0.000
113	C	213	VAL	0	0.050	0.050	5.541	-0.200	-0.200	0.000	0.000	0.000	0.000
114	C	214	SER	0	-0.015	-0.005	5.928	0.435	0.563	-0.002	-0.010	-0.116	0.000
115	C	215	TRP	0	0.009	-0.024	6.924	0.847	0.847	0.000	0.000	0.000	0.000
116	C	216	GLY	0	0.037	0.044	8.313	0.413	0.413	0.000	0.000	0.000	0.000
117	C	217	SER	0	-0.030	-0.011	8.512	-0.310	-0.310	0.000	0.000	0.000	0.000
118	C	219	GLY	0	0.071	0.012	10.523	0.027	0.027	0.000	0.000	0.000	0.000
119	C	221	ALA	0	0.021	0.023	15.848	-0.011	-0.011	0.000	0.000	0.000	0.000
120	C	221	GLN	0	0.002	-0.020	18.240	0.011	0.011	0.000	0.000	0.000	0.000
121	C	222	LYS	1	0.742	0.906	20.693	-0.196	-0.196	0.000	0.000	0.000	0.000
122	C	223	ASN	0	-0.065	-0.043	16.435	-0.023	-0.023	0.000	0.000	0.000	0.000
123	C	224	LYS	1	1.024	1.028	17.255	-0.353	-0.353	0.000	0.000	0.000	0.000
124	C	225	PRO	0	-0.068	-0.025	17.181	-0.003	-0.003	0.000	0.000	0.000	0.000
125	C	226	GLY	0	0.179	0.097	13.124	0.089	0.089	0.000	0.000	0.000	0.000
126	C	227	VAL	0	0.003	0.000	11.779	-0.146	-0.146	0.000	0.000	0.000	0.000
127	C	228	TYR	0	-0.014	-0.011	9.659	0.194	0.194	0.000	0.000	0.000	0.000
128	C	229	THR	0	0.007	0.001	8.534	0.068	0.068	0.000	0.000	0.000	0.000
129	C	230	LYS	1	0.924	0.958	11.647	0.248	0.248	0.000	0.000	0.000	0.000
130	C	231	VAL	0	0.033	0.027	12.083	-0.054	-0.054	0.000	0.000	0.000	0.000
131	C	233	ASN	0	-0.004	0.000	16.039	0.043	0.043	0.000	0.000	0.000	0.000
132	C	234	TYR	0	-0.023	-0.044	12.825	-0.040	-0.040	0.000	0.000	0.000	0.000
133	C	235	VAL	0	0.015	0.009	16.176	-0.035	-0.035	0.000	0.000	0.000	0.000
134	C	236	SER	0	0.006	0.004	18.466	-0.002	-0.002	0.000	0.000	0.000	0.000
135	C	237	TRP	0	0.065	0.029	11.598	-0.005	-0.005	0.000	0.000	0.000	0.000
136	C	238	ILE	0	0.014	0.007	13.858	-0.006	-0.006	0.000	0.000	0.000	0.000
137	C	239	LYS	1	0.945	0.961	16.656	0.485	0.485	0.000	0.000	0.000	0.000
138	C	240	GLN	0	0.027	0.027	20.230	0.018	0.018	0.000	0.000	0.000	0.000
139	C	241	THR	0	0.013	0.004	15.401	0.031	0.031	0.000	0.000	0.000	0.000
140	C	242	ILE	0	-0.043	-0.019	16.901	0.014	0.014	0.000	0.000	0.000	0.000
141	C	243	ALA	0	-0.040	-0.023	19.283	0.028	0.028	0.000	0.000	0.000	0.000
142	C	244	SER	0	-0.002	0.020	21.766	0.029	0.029	0.000	0.000	0.000	0.000
143	C	245	ASN	0	-0.044	-0.031	18.703	0.009	0.009	0.000	0.000	0.000	0.000

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