FMO DATABASE

FMODB ID: GNZ61

Calculation Name: 1IZM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1IZM

Chain ID: A

ChEMBL ID:

UniProt ID: P44882

Base Structure: X-ray

Registration Date: 2023-06-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	170
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1721510.875979
FMO2-HF: Nuclear repulsion	1654927.294106
FMO2-HF: Total energy	-66583.581873
FMO2-MP2: Total energy	-66778.904389

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:LEU)

Summations of interaction energy for fragment #1(A:2:LEU)

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.
-8.574	-4.118	7.425	-3.33	-8.549	-0.016

Interaction energy analysis for fragmet #1(A:2:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.016

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	4	SER	0	0.025	0.014	3.190	-3.078	-1.040	0.067	-1.039	-1.065	0.000
4	A	5	HIS	0	0.124	0.055	5.616	0.147	0.147	0.000	0.000	0.000	0.000
5	A	6	SER	0	0.033	0.006	7.781	0.240	0.240	0.000	0.000	0.000	0.000
6	A	7	ASP	-1	-0.930	-0.959	7.498	-0.149	-0.149	0.000	0.000	0.000	0.000
7	A	8	MET	0	0.042	0.016	4.963	0.347	0.347	0.000	0.000	0.000	0.000
8	A	9	ASN	0	0.067	0.032	8.445	0.204	0.204	0.000	0.000	0.000	0.000
9	A	10	GLN	0	-0.099	-0.041	11.962	0.143	0.143	0.000	0.000	0.000	0.000
10	A	11	GLN	0	-0.018	-0.019	8.284	0.145	0.145	0.000	0.000	0.000	0.000
11	A	12	LEU	0	0.031	0.019	10.194	0.065	0.065	0.000	0.000	0.000	0.000
12	A	13	LYS	1	0.952	0.984	13.292	0.230	0.230	0.000	0.000	0.000	0.000
13	A	14	SER	0	-0.107	-0.059	15.417	0.049	0.049	0.000	0.000	0.000	0.000
14	A	15	ALA	0	-0.040	-0.011	15.544	0.032	0.032	0.000	0.000	0.000	0.000
15	A	16	GLY	0	-0.066	-0.039	17.452	0.011	0.011	0.000	0.000	0.000	0.000
16	A	17	ILE	0	-0.062	-0.010	14.292	0.010	0.010	0.000	0.000	0.000	0.000
17	A	18	GLY	0	-0.015	-0.018	17.256	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	19	PHE	0	-0.013	0.003	13.577	0.000	0.000	0.000	0.000	0.000	0.000
19	A	20	ASN	0	-0.001	0.009	13.947	-0.039	-0.039	0.000	0.000	0.000	0.000
20	A	21	ALA	0	0.032	-0.038	8.351	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	22	THR	0	0.012	0.036	9.376	-0.096	-0.096	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.802	-0.846	11.311	-0.267	-0.267	0.000	0.000	0.000	0.000
23	A	24	LEU	0	-0.035	-0.015	8.211	0.031	0.031	0.000	0.000	0.000	0.000
24	A	25	HIS	0	0.046	0.021	5.855	0.069	0.069	0.000	0.000	0.000	0.000
25	A	26	GLY	0	0.064	0.056	9.080	0.053	0.053	0.000	0.000	0.000	0.000
26	A	27	PHE	0	0.028	0.014	12.541	0.051	0.051	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.068	-0.052	7.866	0.048	0.048	0.000	0.000	0.000	0.000
28	A	29	SER	0	0.042	0.006	9.977	0.030	0.030	0.000	0.000	0.000	0.000
29	A	30	GLY	0	0.023	0.023	11.355	0.032	0.032	0.000	0.000	0.000	0.000
30	A	31	LEU	0	-0.062	-0.030	13.764	0.032	0.032	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.046	-0.022	9.534	0.030	0.030	0.000	0.000	0.000	0.000
32	A	33	CYS	0	-0.049	-0.007	13.610	0.020	0.020	0.000	0.000	0.000	0.000
33	A	34	GLY	0	0.034	0.031	15.961	0.014	0.014	0.000	0.000	0.000	0.000
34	A	35	GLY	0	-0.008	-0.007	17.318	0.017	0.017	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.037	-0.003	15.837	0.019	0.019	0.000	0.000	0.000	0.000
36	A	37	LYS	1	0.885	0.930	15.965	0.064	0.064	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.887	-0.895	16.932	-0.016	-0.016	0.000	0.000	0.000	0.000
38	A	39	GLN	0	-0.028	-0.043	13.418	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	40	SER	0	-0.033	-0.049	16.500	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	41	TRP	0	0.091	0.029	9.965	-0.016	-0.016	0.000	0.000	0.000	0.000
41	A	42	LEU	0	-0.008	0.013	12.549	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	43	PRO	0	-0.071	-0.031	15.604	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	44	LEU	0	0.028	0.030	17.536	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	45	LEU	0	0.079	0.042	12.013	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	46	TYR	0	-0.022	-0.005	14.802	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	47	GLN	0	-0.037	-0.008	18.477	0.002	0.002	0.000	0.000	0.000	0.000
47	A	48	PHE	0	-0.051	-0.045	18.660	0.005	0.005	0.000	0.000	0.000	0.000
48	A	49	SER	0	0.019	0.038	16.225	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	50	ASN	0	-0.013	-0.025	17.853	-0.013	-0.013	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.885	-0.932	19.884	-0.061	-0.061	0.000	0.000	0.000	0.000
51	A	52	ASN	0	-0.071	-0.052	22.014	0.011	0.011	0.000	0.000	0.000	0.000
52	A	53	HIS	0	-0.081	-0.015	21.409	0.024	0.024	0.000	0.000	0.000	0.000
53	A	54	ALA	0	-0.016	-0.012	18.033	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	55	TYR	0	0.043	-0.002	11.578	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	56	PRO	0	-0.008	0.009	14.954	0.033	0.033	0.000	0.000	0.000	0.000
56	A	57	THR	0	-0.010	-0.029	14.290	0.026	0.026	0.000	0.000	0.000	0.000
57	A	58	GLY	0	-0.032	-0.025	11.501	-0.025	-0.025	0.000	0.000	0.000	0.000
58	A	59	LEU	0	0.053	0.042	9.463	0.054	0.054	0.000	0.000	0.000	0.000
59	A	60	VAL	0	0.004	-0.010	9.264	-0.041	-0.041	0.000	0.000	0.000	0.000
60	A	61	GLN	0	0.009	0.009	7.987	-0.113	-0.113	0.000	0.000	0.000	0.000
61	A	62	PRO	0	0.062	0.053	4.920	0.052	0.052	0.000	0.000	0.000	0.000
62	A	63	VAL	0	0.020	0.013	4.400	-0.594	-0.445	-0.001	-0.012	-0.136	0.000
63	A	64	THR	0	-0.047	-0.051	6.556	-0.117	-0.117	0.000	0.000	0.000	0.000
64	A	65	GLU	-1	-0.970	-0.986	2.331	2.112	2.130	2.071	-0.579	-1.509	0.000
65	A	66	LEU	0	-0.015	0.002	2.228	-2.867	-1.112	2.439	-1.447	-2.747	-0.013
66	A	67	TYR	0	0.033	0.005	3.281	0.600	0.253	0.002	0.564	-0.219	0.000
67	A	68	GLU	-1	-0.918	-0.951	5.198	0.058	0.058	0.000	0.000	0.000	0.000
68	A	69	GLN	0	0.043	0.032	2.249	-1.585	-0.840	2.848	-0.807	-2.786	-0.003
69	A	70	ILE	0	-0.001	0.000	4.621	-0.087	0.011	-0.001	-0.010	-0.087	0.000
70	A	71	SER	0	-0.038	-0.022	6.518	0.041	0.041	0.000	0.000	0.000	0.000
71	A	72	GLN	0	-0.061	-0.052	7.775	0.005	0.005	0.000	0.000	0.000	0.000
72	A	73	THR	0	-0.002	-0.017	6.855	0.023	0.023	0.000	0.000	0.000	0.000
73	A	74	LEU	0	0.065	0.028	9.565	0.025	0.025	0.000	0.000	0.000	0.000
74	A	75	SER	0	-0.198	-0.083	12.172	0.036	0.036	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.892	-0.950	13.409	-0.147	-0.147	0.000	0.000	0.000	0.000
76	A	77	VAL	0	-0.053	-0.011	9.878	0.029	0.029	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-1.051	-1.028	13.023	-0.160	-0.160	0.000	0.000	0.000	0.000
78	A	79	GLY	0	0.025	-0.011	16.415	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	80	PHE	0	-0.087	-0.031	15.009	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	81	THR	0	0.016	0.013	9.558	-0.021	-0.021	0.000	0.000	0.000	0.000
81	A	82	PHE	0	-0.044	-0.010	9.148	-0.083	-0.083	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.876	-0.935	7.927	-0.521	-0.521	0.000	0.000	0.000	0.000
83	A	84	LEU	0	0.013	0.000	8.846	-0.036	-0.036	0.000	0.000	0.000	0.000
84	A	85	GLY	0	-0.035	-0.010	7.780	-0.040	-0.040	0.000	0.000	0.000	0.000
85	A	86	LEU	0	0.013	0.000	8.448	0.026	0.026	0.000	0.000	0.000	0.000
86	A	87	THR	0	-0.039	-0.013	10.822	-0.110	-0.110	0.000	0.000	0.000	0.000
87	A	88	GLU	-1	-0.931	-0.969	10.198	-0.952	-0.952	0.000	0.000	0.000	0.000
88	A	89	ASP	-1	-0.975	-0.994	13.952	-0.243	-0.243	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.922	-0.971	17.536	-0.265	-0.265	0.000	0.000	0.000	0.000
90	A	91	ASN	0	-0.004	0.029	20.104	0.016	0.016	0.000	0.000	0.000	0.000
91	A	92	VAL	0	0.092	0.040	21.207	-0.021	-0.021	0.000	0.000	0.000	0.000
92	A	93	PHE	0	0.069	0.009	22.308	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	94	THR	0	-0.049	-0.017	18.832	0.002	0.002	0.000	0.000	0.000	0.000
94	A	95	GLN	0	-0.066	-0.050	15.126	-0.027	-0.027	0.000	0.000	0.000	0.000
95	A	96	ALA	0	0.006	0.016	18.490	-0.015	-0.015	0.000	0.000	0.000	0.000
96	A	97	ASP	-1	-0.864	-0.930	20.634	-0.208	-0.208	0.000	0.000	0.000	0.000
97	A	98	SER	0	-0.017	-0.024	14.789	-0.025	-0.025	0.000	0.000	0.000	0.000
98	A	99	LEU	0	0.021	0.021	16.204	-0.027	-0.027	0.000	0.000	0.000	0.000
99	A	100	SER	0	0.029	0.018	17.422	0.001	0.001	0.000	0.000	0.000	0.000
100	A	101	ASH	0	-0.158	-0.151	16.434	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	102	TRP	0	-0.028	-0.036	10.717	0.044	0.044	0.000	0.000	0.000	0.000
102	A	103	ALA	0	0.023	0.006	15.305	0.008	0.008	0.000	0.000	0.000	0.000
103	A	104	ASN	0	0.042	0.025	18.175	0.026	0.026	0.000	0.000	0.000	0.000
104	A	105	GLN	0	-0.030	-0.019	15.356	0.029	0.029	0.000	0.000	0.000	0.000
105	A	106	PHE	0	0.035	0.035	14.087	0.014	0.014	0.000	0.000	0.000	0.000
106	A	107	LEU	0	-0.002	-0.012	16.359	0.023	0.023	0.000	0.000	0.000	0.000
107	A	108	LEU	0	-0.062	-0.010	18.787	0.019	0.019	0.000	0.000	0.000	0.000
108	A	109	GLY	0	0.011	-0.015	16.615	0.017	0.017	0.000	0.000	0.000	0.000
109	A	110	ILE	0	0.013	0.014	17.677	0.020	0.020	0.000	0.000	0.000	0.000
110	A	111	GLY	0	0.018	0.008	19.110	0.015	0.015	0.000	0.000	0.000	0.000
111	A	112	LEU	0	-0.118	-0.058	19.163	0.015	0.015	0.000	0.000	0.000	0.000
112	A	113	ALA	0	-0.049	-0.022	18.745	0.013	0.013	0.000	0.000	0.000	0.000
113	A	114	GLN	0	-0.056	-0.021	20.894	0.017	0.017	0.000	0.000	0.000	0.000
114	A	115	PRO	0	-0.004	0.004	23.907	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	116	GLU	-1	-0.909	-0.962	26.704	-0.054	-0.054	0.000	0.000	0.000	0.000
116	A	117	LEU	0	0.096	0.054	23.145	0.004	0.004	0.000	0.000	0.000	0.000
117	A	118	ALA	0	-0.023	-0.003	27.069	0.000	0.000	0.000	0.000	0.000	0.000
118	A	119	LYS	1	0.743	0.861	29.995	0.058	0.058	0.000	0.000	0.000	0.000
119	A	120	GLU	-1	-0.885	-0.936	26.996	-0.078	-0.078	0.000	0.000	0.000	0.000
120	A	121	LYS	1	0.894	0.938	30.148	0.067	0.067	0.000	0.000	0.000	0.000
121	A	122	GLY	0	-0.050	-0.029	30.497	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.868	-0.956	25.255	-0.125	-0.125	0.000	0.000	0.000	0.000
123	A	124	ILE	0	0.076	0.052	24.627	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	125	GLY	0	-0.041	-0.037	26.271	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.914	-0.946	28.383	-0.105	-0.105	0.000	0.000	0.000	0.000
126	A	127	ALA	0	0.067	0.054	23.272	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	128	VAL	0	-0.082	-0.050	24.179	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	129	ASP	-1	-0.954	-0.983	25.224	-0.105	-0.105	0.000	0.000	0.000	0.000
129	A	130	ASP	-1	-0.746	-0.846	25.522	-0.131	-0.131	0.000	0.000	0.000	0.000
130	A	131	LEU	0	-0.056	-0.041	19.568	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	132	GLN	0	-0.069	-0.052	23.088	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	133	ASP	-1	-0.927	-0.947	25.434	-0.119	-0.119	0.000	0.000	0.000	0.000
133	A	134	ILE	0	-0.018	-0.006	20.947	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	135	CYS	0	-0.117	-0.052	21.710	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	136	GLN	0	-0.059	-0.036	22.912	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	137	LEU	0	-0.048	-0.011	24.071	0.012	0.012	0.000	0.000	0.000	0.000
137	A	138	GLY	0	-0.027	0.002	25.708	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	139	TYR	0	-0.026	-0.032	25.015	0.007	0.007	0.000	0.000	0.000	0.000
139	A	140	ASP	-1	-0.948	-0.987	29.158	-0.115	-0.115	0.000	0.000	0.000	0.000
140	A	141	GLU	-1	-0.832	-0.876	30.815	-0.096	-0.096	0.000	0.000	0.000	0.000
141	A	142	ASP	-1	-1.096	-1.072	30.944	-0.115	-0.115	0.000	0.000	0.000	0.000
142	A	143	ASP	-1	-0.880	-0.943	30.119	-0.124	-0.124	0.000	0.000	0.000	0.000
143	A	144	ASN	0	-0.178	-0.089	27.053	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	145	GLU	-1	-0.935	-0.965	27.624	-0.126	-0.126	0.000	0.000	0.000	0.000
145	A	146	GLU	-1	-0.955	-1.005	26.421	-0.169	-0.169	0.000	0.000	0.000	0.000
146	A	147	GLU	-1	-0.913	-0.940	27.394	-0.142	-0.142	0.000	0.000	0.000	0.000
147	A	148	LEU	0	0.022	0.023	25.258	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	149	ALA	0	-0.021	-0.017	23.295	-0.011	-0.011	0.000	0.000	0.000	0.000
149	A	150	GLU	-1	-0.999	-1.012	23.207	-0.157	-0.157	0.000	0.000	0.000	0.000
150	A	151	ALA	0	0.000	0.005	24.703	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	152	LEU	0	-0.021	-0.017	19.554	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	153	GLU	-1	-0.886	-0.952	18.503	-0.307	-0.307	0.000	0.000	0.000	0.000
153	A	154	GLU	-1	-0.931	-0.961	20.263	-0.191	-0.191	0.000	0.000	0.000	0.000
154	A	155	ILE	0	-0.075	-0.033	21.295	0.002	0.002	0.000	0.000	0.000	0.000
155	A	156	ILE	0	0.020	0.006	15.698	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	157	GLU	-1	-0.815	-0.906	17.449	-0.303	-0.303	0.000	0.000	0.000	0.000
157	A	158	TYR	0	-0.129	-0.086	19.040	0.004	0.004	0.000	0.000	0.000	0.000
158	A	159	VAL	0	0.006	-0.005	16.213	0.006	0.006	0.000	0.000	0.000	0.000
159	A	160	ARG	1	0.835	0.912	12.637	0.373	0.373	0.000	0.000	0.000	0.000
160	A	161	THR	0	-0.041	-0.028	16.217	0.011	0.011	0.000	0.000	0.000	0.000
161	A	162	ILE	0	-0.003	0.009	19.260	0.013	0.013	0.000	0.000	0.000	0.000
162	A	163	ALA	0	-0.007	-0.003	14.440	0.012	0.012	0.000	0.000	0.000	0.000
163	A	164	MET	0	-0.007	-0.005	16.572	0.013	0.013	0.000	0.000	0.000	0.000
164	A	165	LEU	0	-0.042	-0.024	17.458	0.019	0.019	0.000	0.000	0.000	0.000
165	A	166	PHE	0	-0.006	-0.007	18.540	0.014	0.014	0.000	0.000	0.000	0.000
166	A	167	TYR	0	0.053	0.028	14.020	0.018	0.018	0.000	0.000	0.000	0.000
167	A	168	SER	0	-0.083	-0.037	17.812	0.020	0.020	0.000	0.000	0.000	0.000
168	A	169	HIS	0	-0.066	-0.015	20.731	0.017	0.017	0.000	0.000	0.000	0.000
169	A	170	PHE	0	-0.044	-0.027	20.232	0.012	0.012	0.000	0.000	0.000	0.000
170	A	171	ASN	0	-0.063	-0.014	16.965	0.019	0.019	0.000	0.000	0.000	0.000

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