FMO DATABASE

FMODB ID: 8245Y

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:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1720084.127197
FMO2-HF: Nuclear repulsion	1653499.290667
FMO2-HF: Total energy	-66584.83653
FMO2-MP2: Total energy	-66779.978703

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.
-9.735	-4.064	6.522	-3.617	-8.579	-0.017

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 : -0.010 / q_NPA : -0.017

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	0.021	0.011	3.138	-3.196	-1.051	0.082	-1.104	-1.123	0.000
4	A	5	HIS	0	0.130	0.055	5.648	0.100	0.100	0.000	0.000	0.000	0.000
5	A	6	SER	0	0.039	0.016	7.738	0.227	0.227	0.000	0.000	0.000	0.000
6	A	7	ASP	-1	-0.947	-0.966	7.514	-0.124	-0.124	0.000	0.000	0.000	0.000
7	A	8	MET	0	0.037	0.020	5.287	0.338	0.338	0.000	0.000	0.000	0.000
8	A	9	ASN	0	0.034	0.011	8.741	0.237	0.237	0.000	0.000	0.000	0.000
9	A	10	GLN	0	-0.062	-0.028	12.027	0.134	0.134	0.000	0.000	0.000	0.000
10	A	11	GLN	0	-0.068	-0.047	8.091	0.117	0.117	0.000	0.000	0.000	0.000
11	A	12	LEU	0	0.037	0.026	10.282	0.060	0.060	0.000	0.000	0.000	0.000
12	A	13	LYS	1	0.947	0.982	13.629	0.231	0.231	0.000	0.000	0.000	0.000
13	A	14	SER	0	-0.070	-0.041	15.602	0.040	0.040	0.000	0.000	0.000	0.000
14	A	15	ALA	0	-0.065	-0.026	15.709	0.034	0.034	0.000	0.000	0.000	0.000
15	A	16	GLY	0	-0.065	-0.037	17.698	0.011	0.011	0.000	0.000	0.000	0.000
16	A	17	ILE	0	-0.058	-0.016	14.525	0.010	0.010	0.000	0.000	0.000	0.000
17	A	18	GLY	0	-0.010	-0.010	17.540	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	19	PHE	0	-0.033	-0.010	13.668	0.000	0.000	0.000	0.000	0.000	0.000
19	A	20	ASN	0	-0.002	-0.006	13.631	-0.058	-0.058	0.000	0.000	0.000	0.000
20	A	21	ALA	0	0.021	-0.032	8.361	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	22	THR	0	0.018	0.031	9.343	-0.095	-0.095	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.831	-0.872	11.346	-0.282	-0.282	0.000	0.000	0.000	0.000
23	A	24	LEU	0	-0.027	-0.013	8.110	0.026	0.026	0.000	0.000	0.000	0.000
24	A	25	HIS	0	0.033	0.020	5.985	0.069	0.069	0.000	0.000	0.000	0.000
25	A	26	GLY	0	0.084	0.057	9.015	0.047	0.047	0.000	0.000	0.000	0.000
26	A	27	PHE	0	0.033	0.011	12.566	0.048	0.048	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.072	-0.047	7.850	0.047	0.047	0.000	0.000	0.000	0.000
28	A	29	SER	0	0.038	0.012	9.880	0.030	0.030	0.000	0.000	0.000	0.000
29	A	30	GLY	0	0.033	0.030	11.416	0.035	0.035	0.000	0.000	0.000	0.000
30	A	31	LEU	0	-0.058	-0.031	13.788	0.033	0.033	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.042	-0.019	9.520	0.032	0.032	0.000	0.000	0.000	0.000
32	A	33	CYS	0	-0.052	-0.014	13.597	0.024	0.024	0.000	0.000	0.000	0.000
33	A	34	GLY	0	0.028	0.029	15.947	0.018	0.018	0.000	0.000	0.000	0.000
34	A	35	GLY	0	-0.001	0.001	17.268	0.018	0.018	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.055	-0.013	15.839	0.019	0.019	0.000	0.000	0.000	0.000
36	A	37	LYS	1	0.884	0.918	15.856	0.090	0.090	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.908	-0.928	16.921	-0.052	-0.052	0.000	0.000	0.000	0.000
38	A	39	GLN	0	-0.017	-0.023	13.511	-0.021	-0.021	0.000	0.000	0.000	0.000
39	A	40	SER	0	-0.004	-0.028	16.679	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	41	TRP	0	0.078	0.021	10.108	-0.016	-0.016	0.000	0.000	0.000	0.000
41	A	42	LEU	0	-0.012	0.014	12.830	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	43	PRO	0	-0.065	-0.027	15.841	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	44	LEU	0	0.021	0.026	17.542	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	45	LEU	0	0.087	0.043	12.058	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	46	TYR	0	-0.024	-0.009	14.728	0.001	0.001	0.000	0.000	0.000	0.000
46	A	47	GLN	0	-0.034	-0.009	18.550	0.003	0.003	0.000	0.000	0.000	0.000
47	A	48	PHE	0	-0.051	-0.039	18.827	0.008	0.008	0.000	0.000	0.000	0.000
48	A	49	SER	0	0.021	0.038	16.319	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	50	ASN	0	-0.019	-0.032	18.006	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.861	-0.924	20.071	-0.080	-0.080	0.000	0.000	0.000	0.000
51	A	52	ASN	0	-0.102	-0.061	22.143	0.012	0.012	0.000	0.000	0.000	0.000
52	A	53	HIS	0	-0.074	-0.013	21.488	0.025	0.025	0.000	0.000	0.000	0.000
53	A	54	ALA	0	-0.019	-0.004	18.016	-0.016	-0.016	0.000	0.000	0.000	0.000
54	A	55	TYR	0	0.047	-0.003	11.660	0.001	0.001	0.000	0.000	0.000	0.000
55	A	56	PRO	0	-0.003	0.008	15.156	0.032	0.032	0.000	0.000	0.000	0.000
56	A	57	THR	0	0.000	-0.025	14.285	0.014	0.014	0.000	0.000	0.000	0.000
57	A	58	GLY	0	-0.044	-0.027	11.501	-0.016	-0.016	0.000	0.000	0.000	0.000
58	A	59	LEU	0	0.044	0.035	9.521	0.048	0.048	0.000	0.000	0.000	0.000
59	A	60	VAL	0	0.001	-0.010	9.280	-0.060	-0.060	0.000	0.000	0.000	0.000
60	A	61	GLN	0	0.002	0.004	8.265	-0.128	-0.128	0.000	0.000	0.000	0.000
61	A	62	PRO	0	0.078	0.057	4.882	0.009	0.009	0.000	0.000	0.000	0.000
62	A	63	VAL	0	0.009	0.005	4.353	-0.660	-0.513	-0.001	-0.015	-0.130	0.000
63	A	64	THR	0	-0.045	-0.035	6.764	-0.097	-0.097	0.000	0.000	0.000	0.000
64	A	65	GLU	-1	-0.972	-0.993	2.492	1.354	2.219	0.841	-0.414	-1.293	-0.001
65	A	66	LEU	0	-0.011	0.004	2.209	-3.416	-1.276	2.240	-1.673	-2.708	-0.013
66	A	67	TYR	0	0.036	0.009	3.266	0.575	0.213	-0.001	0.570	-0.208	0.000
67	A	68	GLU	-1	-0.915	-0.954	5.057	-0.047	-0.047	0.000	0.000	0.000	0.000
68	A	69	GLN	0	0.038	0.022	2.275	-1.349	-0.747	3.362	-0.953	-3.011	-0.003
69	A	70	ILE	0	0.004	0.007	4.411	-0.037	0.097	-0.001	-0.028	-0.106	0.000
70	A	71	SER	0	0.009	-0.001	6.456	0.077	0.077	0.000	0.000	0.000	0.000
71	A	72	GLN	0	-0.123	-0.072	7.259	0.040	0.040	0.000	0.000	0.000	0.000
72	A	73	THR	0	0.012	-0.010	6.900	0.045	0.045	0.000	0.000	0.000	0.000
73	A	74	LEU	0	0.061	0.029	9.573	0.036	0.036	0.000	0.000	0.000	0.000
74	A	75	SER	0	-0.208	-0.083	12.039	0.042	0.042	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.855	-0.957	13.319	-0.152	-0.152	0.000	0.000	0.000	0.000
76	A	77	VAL	0	-0.054	-0.020	10.133	0.033	0.033	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-1.051	-1.028	13.055	-0.130	-0.130	0.000	0.000	0.000	0.000
78	A	79	GLY	0	-0.006	-0.009	16.440	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	80	PHE	0	-0.087	-0.027	14.919	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	81	THR	0	0.010	0.025	9.525	-0.013	-0.013	0.000	0.000	0.000	0.000
81	A	82	PHE	0	-0.044	-0.022	9.402	-0.081	-0.081	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.820	-0.900	7.867	-0.482	-0.482	0.000	0.000	0.000	0.000
83	A	84	LEU	0	0.012	-0.001	9.014	-0.048	-0.048	0.000	0.000	0.000	0.000
84	A	85	GLY	0	-0.030	-0.011	7.943	-0.047	-0.047	0.000	0.000	0.000	0.000
85	A	86	LEU	0	0.032	0.013	8.644	0.013	0.013	0.000	0.000	0.000	0.000
86	A	87	THR	0	-0.020	-0.011	11.045	-0.103	-0.103	0.000	0.000	0.000	0.000
87	A	88	GLU	-1	-0.927	-0.964	10.276	-0.873	-0.873	0.000	0.000	0.000	0.000
88	A	89	ASP	-1	-0.955	-0.979	14.158	-0.220	-0.220	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.923	-0.965	17.736	-0.230	-0.230	0.000	0.000	0.000	0.000
90	A	91	ASN	0	-0.013	0.009	20.285	0.017	0.017	0.000	0.000	0.000	0.000
91	A	92	VAL	0	0.091	0.044	21.451	-0.020	-0.020	0.000	0.000	0.000	0.000
92	A	93	PHE	0	0.043	0.007	22.543	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	94	THR	0	-0.042	-0.016	19.040	0.004	0.004	0.000	0.000	0.000	0.000
94	A	95	GLN	0	-0.069	-0.053	15.558	-0.034	-0.034	0.000	0.000	0.000	0.000
95	A	96	ALA	0	0.000	0.005	18.686	-0.016	-0.016	0.000	0.000	0.000	0.000
96	A	97	ASP	-1	-0.869	-0.929	20.791	-0.204	-0.204	0.000	0.000	0.000	0.000
97	A	98	SER	0	-0.042	-0.034	15.230	-0.031	-0.031	0.000	0.000	0.000	0.000
98	A	99	LEU	0	0.039	0.030	16.314	-0.028	-0.028	0.000	0.000	0.000	0.000
99	A	100	SER	0	0.054	0.026	17.569	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	101	ASH	0	-0.126	-0.107	16.634	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	102	TRP	0	-0.017	-0.029	10.662	0.043	0.043	0.000	0.000	0.000	0.000
102	A	103	ALA	0	0.019	0.005	15.351	0.004	0.004	0.000	0.000	0.000	0.000
103	A	104	ASN	0	0.033	0.020	18.213	0.026	0.026	0.000	0.000	0.000	0.000
104	A	105	GLN	0	-0.014	-0.007	15.269	0.028	0.028	0.000	0.000	0.000	0.000
105	A	106	PHE	0	0.012	0.022	14.129	0.010	0.010	0.000	0.000	0.000	0.000
106	A	107	LEU	0	-0.002	-0.011	16.492	0.020	0.020	0.000	0.000	0.000	0.000
107	A	108	LEU	0	-0.056	-0.008	19.101	0.019	0.019	0.000	0.000	0.000	0.000
108	A	109	GLY	0	0.009	-0.010	16.690	0.016	0.016	0.000	0.000	0.000	0.000
109	A	110	ILE	0	0.013	0.011	17.753	0.020	0.020	0.000	0.000	0.000	0.000
110	A	111	GLY	0	0.016	0.008	19.160	0.016	0.016	0.000	0.000	0.000	0.000
111	A	112	LEU	0	-0.113	-0.059	19.556	0.016	0.016	0.000	0.000	0.000	0.000
112	A	113	ALA	0	-0.051	-0.022	18.729	0.013	0.013	0.000	0.000	0.000	0.000
113	A	114	GLN	0	-0.052	-0.018	20.889	0.019	0.019	0.000	0.000	0.000	0.000
114	A	115	PRO	0	-0.001	0.004	23.909	0.001	0.001	0.000	0.000	0.000	0.000
115	A	116	GLU	-1	-0.892	-0.927	26.723	-0.062	-0.062	0.000	0.000	0.000	0.000
116	A	117	LEU	0	0.095	0.051	23.233	0.005	0.005	0.000	0.000	0.000	0.000
117	A	118	ALA	0	-0.014	0.001	27.105	0.001	0.001	0.000	0.000	0.000	0.000
118	A	119	LYS	1	0.708	0.820	30.054	0.069	0.069	0.000	0.000	0.000	0.000
119	A	120	GLU	-1	-0.860	-0.921	26.795	-0.087	-0.087	0.000	0.000	0.000	0.000
120	A	121	LYS	1	0.879	0.925	30.176	0.073	0.073	0.000	0.000	0.000	0.000
121	A	122	GLY	0	-0.040	-0.020	30.528	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.878	-0.956	25.106	-0.129	-0.129	0.000	0.000	0.000	0.000
123	A	124	ILE	0	0.082	0.050	24.649	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	125	GLY	0	-0.027	-0.025	26.331	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.940	-0.961	28.812	-0.102	-0.102	0.000	0.000	0.000	0.000
126	A	127	ALA	0	0.064	0.042	23.460	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	128	VAL	0	-0.047	-0.024	24.059	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	129	ASP	-1	-0.958	-0.990	25.321	-0.112	-0.112	0.000	0.000	0.000	0.000
129	A	130	ASP	-1	-0.786	-0.875	25.281	-0.136	-0.136	0.000	0.000	0.000	0.000
130	A	131	LEU	0	-0.054	-0.035	19.603	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	132	GLN	0	-0.110	-0.069	23.154	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	133	ASP	-1	-0.924	-0.952	25.469	-0.119	-0.119	0.000	0.000	0.000	0.000
133	A	134	ILE	0	-0.025	-0.015	21.075	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	135	CYS	0	-0.116	-0.041	21.877	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	136	GLN	0	-0.060	-0.042	22.980	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	137	LEU	0	-0.040	-0.004	23.985	0.012	0.012	0.000	0.000	0.000	0.000
137	A	138	GLY	0	-0.034	-0.005	25.847	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	139	TYR	0	-0.017	-0.028	25.207	0.001	0.001	0.000	0.000	0.000	0.000
139	A	140	ASP	-1	-0.912	-0.965	29.339	-0.114	-0.114	0.000	0.000	0.000	0.000
140	A	141	GLU	-1	-0.953	-0.951	31.007	-0.091	-0.091	0.000	0.000	0.000	0.000
141	A	142	ASP	-1	-1.000	-1.011	31.162	-0.110	-0.110	0.000	0.000	0.000	0.000
142	A	143	ASP	-1	-0.881	-0.941	30.322	-0.117	-0.117	0.000	0.000	0.000	0.000
143	A	144	ASN	0	-0.168	-0.101	27.182	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	145	GLU	-1	-0.938	-0.965	27.921	-0.114	-0.114	0.000	0.000	0.000	0.000
145	A	146	GLU	-1	-0.952	-0.993	26.535	-0.156	-0.156	0.000	0.000	0.000	0.000
146	A	147	GLU	-1	-0.938	-0.947	27.699	-0.132	-0.132	0.000	0.000	0.000	0.000
147	A	148	LEU	0	0.024	0.019	25.418	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	149	ALA	0	-0.010	-0.012	23.330	-0.011	-0.011	0.000	0.000	0.000	0.000
149	A	150	GLU	-1	-0.995	-1.012	23.503	-0.144	-0.144	0.000	0.000	0.000	0.000
150	A	151	ALA	0	-0.007	0.001	24.995	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	152	LEU	0	-0.008	-0.014	20.121	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	153	GLU	-1	-0.893	-0.949	18.570	-0.304	-0.304	0.000	0.000	0.000	0.000
153	A	154	GLU	-1	-0.962	-0.980	20.508	-0.176	-0.176	0.000	0.000	0.000	0.000
154	A	155	ILE	0	-0.059	-0.025	21.456	0.001	0.001	0.000	0.000	0.000	0.000
155	A	156	ILE	0	0.016	0.009	15.867	-0.011	-0.011	0.000	0.000	0.000	0.000
156	A	157	GLU	-1	-0.785	-0.882	17.024	-0.301	-0.301	0.000	0.000	0.000	0.000
157	A	158	TYR	0	-0.086	-0.055	19.094	0.002	0.002	0.000	0.000	0.000	0.000
158	A	159	VAL	0	0.005	-0.002	16.308	0.004	0.004	0.000	0.000	0.000	0.000
159	A	160	ARG	1	0.763	0.853	12.481	0.378	0.378	0.000	0.000	0.000	0.000
160	A	161	THR	0	-0.037	-0.030	16.219	0.009	0.009	0.000	0.000	0.000	0.000
161	A	162	ILE	0	-0.007	0.005	19.204	0.012	0.012	0.000	0.000	0.000	0.000
162	A	163	ALA	0	-0.008	-0.001	14.497	0.010	0.010	0.000	0.000	0.000	0.000
163	A	164	MET	0	-0.005	-0.003	16.621	0.011	0.011	0.000	0.000	0.000	0.000
164	A	165	LEU	0	-0.042	-0.024	17.452	0.018	0.018	0.000	0.000	0.000	0.000
165	A	166	PHE	0	0.001	-0.006	18.559	0.013	0.013	0.000	0.000	0.000	0.000
166	A	167	TYR	0	0.055	0.032	13.583	0.027	0.027	0.000	0.000	0.000	0.000
167	A	168	SER	0	-0.064	-0.032	17.766	0.018	0.018	0.000	0.000	0.000	0.000
168	A	169	HIS	0	-0.109	-0.036	20.661	0.020	0.020	0.000	0.000	0.000	0.000
169	A	170	PHE	0	-0.040	-0.022	20.215	0.012	0.012	0.000	0.000	0.000	0.000
170	A	171	ASN	0	-0.037	0.009	16.432	0.024	0.024	0.000	0.000	0.000	0.000

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