FMO DATABASE

FMODB ID: 17Z2Z

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	OptHSide
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
LigandResidueName
LigandFragmentNumber	0
LigandCharge	DCY=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1252406.433713
FMO2-HF: Nuclear repulsion	1195371.592265
FMO2-HF: Total energy	-57034.841448
FMO2-MP2: Total energy	-57191.919069

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.
-9.37	2.9	0.826	-4.998	-8.099	-0.013

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 : -0.071 / q_NPA : -0.029

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	-0.040	-0.017	3.788	0.026	2.018	-0.025	-0.982	-0.985	0.000
4	C	45	SER	0	0.080	0.016	6.130	0.144	0.144	0.000	0.000	0.000	0.000
5	C	46	LEU	0	-0.035	-0.001	9.558	0.046	0.046	0.000	0.000	0.000	0.000
6	C	47	ILE	0	-0.007	0.005	13.016	0.073	0.073	0.000	0.000	0.000	0.000
7	C	48	ASN	0	0.016	-0.003	15.505	0.098	0.098	0.000	0.000	0.000	0.000
8	C	49	SER	0	0.016	0.001	16.910	-0.035	-0.035	0.000	0.000	0.000	0.000
9	C	50	GLN	0	-0.022	-0.011	17.578	-0.001	-0.001	0.000	0.000	0.000	0.000
10	C	51	TRP	0	0.036	0.009	13.731	-0.039	-0.039	0.000	0.000	0.000	0.000
11	C	52	VAL	0	0.013	0.019	8.743	0.027	0.027	0.000	0.000	0.000	0.000
12	C	53	VAL	0	-0.032	-0.019	9.918	-0.043	-0.043	0.000	0.000	0.000	0.000
13	C	54	SER	0	0.025	0.004	4.638	0.190	0.309	-0.002	-0.015	-0.103	0.000
14	C	55	ALA	0	0.036	0.025	3.356	-0.958	-0.065	0.420	-0.313	-1.000	0.002
15	C	56	ALA	0	-0.043	-0.034	3.256	-4.767	-0.943	0.015	-2.020	-1.818	-0.006
18	C	60	LYS	1	0.940	0.973	3.800	-1.798	0.690	-0.047	-1.247	-1.194	0.001
19	C	61	SER	0	0.054	0.041	3.324	2.493	3.400	0.127	-0.240	-0.793	0.000
20	C	85	ALA	0	-0.009	-0.001	12.440	-0.030	-0.030	0.000	0.000	0.000	0.000
21	C	86	SER	0	-0.044	-0.017	14.109	0.064	0.064	0.000	0.000	0.000	0.000
22	C	87	LYS	1	0.887	0.940	13.850	0.577	0.577	0.000	0.000	0.000	0.000
23	C	88	SER	0	0.030	0.015	9.206	-0.050	-0.050	0.000	0.000	0.000	0.000
24	C	89	ILE	0	-0.019	-0.011	10.907	0.176	0.176	0.000	0.000	0.000	0.000
25	C	90	VAL	0	0.027	0.002	6.935	-0.211	-0.211	0.000	0.000	0.000	0.000
26	C	91	HIS	0	0.041	0.031	8.894	0.347	0.347	0.000	0.000	0.000	0.000
27	C	92	PRO	0	0.008	-0.004	10.397	-0.039	-0.039	0.000	0.000	0.000	0.000
28	C	93	SER	0	-0.022	-0.014	12.543	0.132	0.132	0.000	0.000	0.000	0.000
29	C	94	TYR	0	-0.008	0.008	3.368	-0.573	-0.958	0.135	0.725	-0.476	-0.003
30	C	95	ASN	0	0.032	0.021	8.643	0.406	0.406	0.000	0.000	0.000	0.000
31	C	96	SER	0	0.031	0.003	5.893	-0.439	-0.439	0.000	0.000	0.000	0.000
32	C	97	ASN	0	-0.026	0.000	6.886	0.755	0.755	0.000	0.000	0.000	0.000
33	C	98	THR	0	0.015	-0.008	9.674	0.033	0.033	0.000	0.000	0.000	0.000
34	C	99	LEU	0	0.029	0.021	4.274	-0.623	-0.468	0.000	-0.037	-0.117	0.000
35	C	100	ASN	0	0.051	0.038	7.289	-0.209	-0.209	0.000	0.000	0.000	0.000
36	C	101	ASN	0	-0.010	-0.016	9.198	-0.075	-0.075	0.000	0.000	0.000	0.000
37	C	102	ASP	-1	-0.739	-0.831	3.760	-9.205	-8.451	0.058	-0.415	-0.397	-0.004
38	C	103	ILE	0	-0.049	-0.025	6.386	0.080	0.080	0.000	0.000	0.000	0.000
39	C	104	MET	0	-0.024	0.002	5.685	-0.226	-0.145	-0.002	-0.014	-0.065	0.000
40	C	105	LEU	0	-0.011	0.001	8.301	0.140	0.140	0.000	0.000	0.000	0.000
41	C	106	ILE	0	0.024	0.010	6.462	0.094	0.094	0.000	0.000	0.000	0.000
42	C	107	LYS	1	0.864	0.949	10.766	0.570	0.570	0.000	0.000	0.000	0.000
43	C	108	LEU	0	0.033	-0.003	12.313	0.044	0.044	0.000	0.000	0.000	0.000
44	C	109	LYS	1	0.998	1.006	15.519	0.519	0.519	0.000	0.000	0.000	0.000
45	C	121	ILE	0	0.046	0.037	12.576	0.009	0.009	0.000	0.000	0.000	0.000
46	C	122	SER	0	-0.053	-0.028	16.379	0.028	0.028	0.000	0.000	0.000	0.000
47	C	123	LEU	0	0.023	0.008	15.645	0.006	0.006	0.000	0.000	0.000	0.000
48	C	124	PRO	0	0.001	0.023	16.737	0.049	0.049	0.000	0.000	0.000	0.000
49	C	125	THR	0	0.005	-0.011	19.741	-0.013	-0.013	0.000	0.000	0.000	0.000
50	C	127	SER	0	-0.007	-0.007	22.411	0.030	0.030	0.000	0.000	0.000	0.000
51	C	128	CYS	0	-0.040	-0.011	14.527	-0.030	-0.030	0.000	0.000	0.000	0.000
52	C	129	ALA	0	0.035	0.028	19.455	0.029	0.029	0.000	0.000	0.000	0.000
53	C	130	SER	0	0.004	0.002	21.440	0.013	0.013	0.000	0.000	0.000	0.000
54	C	132	ALA	0	0.047	0.014	23.528	-0.003	-0.003	0.000	0.000	0.000	0.000
55	C	133	GLY	0	-0.022	0.011	23.999	0.000	0.000	0.000	0.000	0.000	0.000
56	C	134	THR	0	-0.069	-0.053	21.833	-0.008	-0.008	0.000	0.000	0.000	0.000
57	C	135	GLN	0	0.014	-0.010	21.243	-0.018	-0.018	0.000	0.000	0.000	0.000
58	C	136	CYS	0	-0.033	0.002	15.249	0.037	0.037	0.000	0.000	0.000	0.000
59	C	137	LEU	0	0.046	0.015	16.375	0.035	0.035	0.000	0.000	0.000	0.000
60	C	138	ILE	0	0.006	0.022	10.435	-0.029	-0.029	0.000	0.000	0.000	0.000
61	C	157	DCY	-1	-0.871	-0.896	15.745	-0.341	-0.341	0.000	0.000	0.000	0.000
62	C	158	LEU	0	-0.052	-0.071	14.378	-0.023	-0.023	0.000	0.000	0.000	0.000
63	C	159	LYN	0	0.009	0.017	15.859	-0.029	-0.029	0.000	0.000	0.000	0.000
64	C	160	ALA	0	-0.003	-0.002	16.161	0.041	0.041	0.000	0.000	0.000	0.000
65	C	161	PRO	0	0.024	0.042	18.169	-0.029	-0.029	0.000	0.000	0.000	0.000
66	C	162	ILE	0	-0.008	-0.020	18.024	0.018	0.018	0.000	0.000	0.000	0.000
67	C	163	LEU	0	-0.009	0.005	19.210	0.008	0.008	0.000	0.000	0.000	0.000
68	C	164	SER	0	0.009	-0.004	21.831	-0.019	-0.019	0.000	0.000	0.000	0.000
69	C	165	ASP	-1	-0.798	-0.904	20.714	-0.099	-0.099	0.000	0.000	0.000	0.000
70	C	166	SER	0	0.025	0.024	22.421	0.016	0.016	0.000	0.000	0.000	0.000
71	C	167	SER	0	0.026	0.003	23.583	0.021	0.021	0.000	0.000	0.000	0.000
72	C	168	CYS	0	-0.010	0.007	15.209	0.052	0.052	0.000	0.000	0.000	0.000
73	C	169	LYS	1	0.881	0.900	19.735	0.139	0.139	0.000	0.000	0.000	0.000
74	C	170	DSN	0	-0.037	-0.013	20.755	0.024	0.024	0.000	0.000	0.000	0.000
75	C	171	ALA	0	-0.014	0.011	20.690	0.020	0.020	0.000	0.000	0.000	0.000
76	C	172	TYR	0	0.008	-0.012	15.320	0.080	0.080	0.000	0.000	0.000	0.000
77	C	173	PRO	0	0.037	0.025	17.640	-0.028	-0.028	0.000	0.000	0.000	0.000
78	C	174	GLY	0	-0.012	-0.014	18.495	0.044	0.044	0.000	0.000	0.000	0.000
79	C	175	GLN	0	-0.008	0.002	12.569	-0.025	-0.025	0.000	0.000	0.000	0.000
80	C	176	ILE	0	-0.021	0.002	13.393	-0.079	-0.079	0.000	0.000	0.000	0.000
81	C	177	THR	0	0.019	-0.010	12.836	0.002	0.002	0.000	0.000	0.000	0.000
82	C	178	SER	0	0.019	0.000	15.410	-0.007	-0.007	0.000	0.000	0.000	0.000
83	C	179	ASN	0	-0.028	-0.010	13.321	0.060	0.060	0.000	0.000	0.000	0.000
84	C	180	MET	0	-0.015	0.015	9.647	-0.050	-0.050	0.000	0.000	0.000	0.000
85	C	181	PHE	0	-0.027	-0.013	14.292	0.049	0.049	0.000	0.000	0.000	0.000
86	C	183	ALA	0	-0.019	-0.013	14.676	-0.047	-0.047	0.000	0.000	0.000	0.000
87	C	184	GLY	0	0.041	0.021	15.358	0.040	0.040	0.000	0.000	0.000	0.000
88	C	184	TYR	0	0.027	-0.010	17.614	-0.019	-0.019	0.000	0.000	0.000	0.000
89	C	185	LEU	0	-0.040	-0.009	20.830	0.037	0.037	0.000	0.000	0.000	0.000
90	C	185	GLU	-1	-0.835	-0.917	21.771	0.191	0.191	0.000	0.000	0.000	0.000
91	C	186	GLY	0	0.051	-0.001	22.712	0.029	0.029	0.000	0.000	0.000	0.000
92	C	187	GLY	0	0.026	0.001	23.627	-0.010	-0.010	0.000	0.000	0.000	0.000
93	C	188	LYS	1	0.855	0.927	22.829	-0.122	-0.122	0.000	0.000	0.000	0.000
94	C	189	ASP	-1	-0.806	-0.892	20.320	-0.051	-0.051	0.000	0.000	0.000	0.000
95	C	190	SER	-1	-0.755	-0.869	17.293	-0.003	-0.003	0.000	0.000	0.000	0.000
96	C	191	CYS	0	-0.272	-0.159	13.253	0.094	0.094	0.000	0.000	0.000	0.000
97	C	192	GLN	0	0.072	0.026	8.806	-0.063	-0.063	0.000	0.000	0.000	0.000
98	C	193	GLY	0	0.046	0.024	9.265	-0.114	-0.114	0.000	0.000	0.000	0.000
99	C	194	ASP	-1	-0.862	-0.916	7.647	1.490	1.490	0.000	0.000	0.000	0.000
100	C	195	SER	0	-0.097	-0.058	2.846	0.878	1.947	0.149	-0.322	-0.897	-0.002
101	C	196	GLY	0	-0.010	0.009	3.965	-1.719	-1.485	0.000	-0.108	-0.127	-0.001
102	C	197	GLY	0	-0.003	0.007	5.313	-0.089	-0.089	0.000	0.000	0.000	0.000
103	C	198	PRO	0	-0.015	-0.029	7.336	0.303	0.303	0.000	0.000	0.000	0.000
104	C	199	VAL	0	0.051	0.034	9.311	0.027	0.027	0.000	0.000	0.000	0.000
105	C	200	VAL	0	-0.035	-0.031	12.892	-0.038	-0.038	0.000	0.000	0.000	0.000
106	C	202	SER	0	0.030	0.002	18.751	0.010	0.010	0.000	0.000	0.000	0.000
107	C	203	GLY	0	0.021	0.016	18.949	0.007	0.007	0.000	0.000	0.000	0.000
108	C	204	LYS	1	0.832	0.917	18.252	0.422	0.422	0.000	0.000	0.000	0.000
109	C	209	LEU	0	0.009	-0.007	10.606	0.013	0.013	0.000	0.000	0.000	0.000
110	C	210	GLN	0	-0.009	-0.034	14.700	-0.009	-0.009	0.000	0.000	0.000	0.000
111	C	211	GLY	0	-0.024	-0.013	12.325	0.004	0.004	0.000	0.000	0.000	0.000
112	C	212	ILE	0	-0.021	0.001	6.149	-0.038	-0.038	0.000	0.000	0.000	0.000
113	C	213	VAL	0	0.055	0.053	5.563	-0.156	-0.156	0.000	0.000	0.000	0.000
114	C	214	SER	0	-0.017	-0.008	5.902	0.263	0.402	-0.002	-0.010	-0.127	0.000
115	C	215	TRP	0	-0.007	-0.030	6.883	0.781	0.781	0.000	0.000	0.000	0.000
116	C	216	GLY	0	0.031	0.039	8.267	0.421	0.421	0.000	0.000	0.000	0.000
117	C	217	SER	0	-0.035	-0.018	8.823	-0.269	-0.269	0.000	0.000	0.000	0.000
118	C	219	GLY	0	0.073	0.009	10.531	0.037	0.037	0.000	0.000	0.000	0.000
119	C	221	ALA	0	0.026	0.029	15.848	-0.013	-0.013	0.000	0.000	0.000	0.000
120	C	221	GLN	0	0.008	-0.014	18.241	0.004	0.004	0.000	0.000	0.000	0.000
121	C	222	LYS	1	0.742	0.897	20.691	-0.171	-0.171	0.000	0.000	0.000	0.000
122	C	223	ASN	0	-0.056	-0.040	15.933	-0.025	-0.025	0.000	0.000	0.000	0.000
123	C	224	LYS	1	0.942	0.971	17.544	-0.302	-0.302	0.000	0.000	0.000	0.000
124	C	225	PRO	0	-0.049	-0.017	17.116	-0.007	-0.007	0.000	0.000	0.000	0.000
125	C	226	GLY	0	0.026	0.056	13.138	0.088	0.088	0.000	0.000	0.000	0.000
126	C	227	VAL	0	-0.009	-0.007	11.926	-0.128	-0.128	0.000	0.000	0.000	0.000
127	C	228	TYR	0	-0.006	-0.002	9.550	0.151	0.151	0.000	0.000	0.000	0.000
128	C	229	THR	0	0.009	0.001	8.522	0.100	0.100	0.000	0.000	0.000	0.000
129	C	230	LYS	1	0.887	0.929	11.647	0.349	0.349	0.000	0.000	0.000	0.000
130	C	231	VAL	0	0.034	0.022	12.062	-0.051	-0.051	0.000	0.000	0.000	0.000
131	C	233	ASN	0	-0.007	-0.008	15.899	0.058	0.058	0.000	0.000	0.000	0.000
132	C	234	TYR	0	-0.016	-0.029	12.709	-0.052	-0.052	0.000	0.000	0.000	0.000
133	C	235	VAL	0	0.011	0.006	16.177	-0.029	-0.029	0.000	0.000	0.000	0.000
134	C	236	SER	0	0.000	0.003	18.468	0.006	0.006	0.000	0.000	0.000	0.000
135	C	237	TRP	0	0.073	0.033	11.357	-0.003	-0.003	0.000	0.000	0.000	0.000
136	C	238	ILE	0	0.021	0.011	13.463	0.000	0.000	0.000	0.000	0.000	0.000
137	C	239	LYS	1	0.948	0.967	16.661	0.509	0.509	0.000	0.000	0.000	0.000
138	C	240	GLN	0	0.031	0.028	20.235	0.028	0.028	0.000	0.000	0.000	0.000
139	C	241	THR	0	-0.002	0.002	15.358	0.036	0.036	0.000	0.000	0.000	0.000
140	C	242	ILE	0	-0.044	-0.032	16.211	0.022	0.022	0.000	0.000	0.000	0.000
141	C	243	ALA	0	-0.043	-0.021	19.267	0.034	0.034	0.000	0.000	0.000	0.000
142	C	244	SER	0	0.002	0.008	21.794	0.029	0.029	0.000	0.000	0.000	0.000
143	C	245	ASN	0	-0.014	0.007	18.894	0.004	0.004	0.000	0.000	0.000	0.000

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