FMO DATABASE

FMODB ID: 63Q4Z

Calculation Name: 1IZM-A-Xray309

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	172
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1729717.701666
FMO2-HF: Nuclear repulsion	1662963.256015
FMO2-HF: Total energy	-66754.445652
FMO2-MP2: Total energy	-66950.294336

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:1:ACE )

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

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.
-2.321	-1.57	-0.004	-0.361	-0.387	0

Interaction energy analysis for fragmet #1(A:1:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.052 / q_NPA : -0.037

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].
3	A	3	ILE	0	-0.060	0.006	3.917	1.113	1.864	-0.004	-0.361	-0.387
4	A	4	SER	0	0.026	0.015	6.918	-0.073	-0.073	0.000	0.000	0.000
5	A	5	HIS	0	0.128	0.057	9.472	-0.030	-0.030	0.000	0.000	0.000
6	A	6	SER	0	0.034	0.007	12.579	0.023	0.023	0.000	0.000	0.000
7	A	7	ASP	-1	-0.932	-0.960	10.433	-0.247	-0.247	0.000	0.000	0.000
8	A	8	MET	0	0.034	0.013	10.347	0.057	0.057	0.000	0.000	0.000
9	A	9	ASN	0	0.069	0.034	13.101	0.033	0.033	0.000	0.000	0.000
10	A	10	GLN	0	-0.091	-0.038	15.999	0.019	0.019	0.000	0.000	0.000
11	A	11	GLN	0	-0.017	-0.020	11.055	0.018	0.018	0.000	0.000	0.000
12	A	12	LEU	0	0.027	0.018	15.974	0.018	0.018	0.000	0.000	0.000
13	A	13	LYS	1	0.954	0.986	18.183	0.146	0.146	0.000	0.000	0.000
14	A	14	SER	0	-0.107	-0.059	18.904	0.021	0.021	0.000	0.000	0.000
15	A	15	ALA	0	-0.041	-0.013	19.723	0.016	0.016	0.000	0.000	0.000
16	A	16	GLY	0	-0.066	-0.038	21.568	0.005	0.005	0.000	0.000	0.000
17	A	17	ILE	0	-0.067	-0.012	19.490	0.004	0.004	0.000	0.000	0.000
18	A	18	GLY	0	-0.009	-0.016	22.640	0.005	0.005	0.000	0.000	0.000
19	A	19	PHE	0	-0.011	0.004	19.907	0.002	0.002	0.000	0.000	0.000
20	A	20	ASN	0	-0.003	0.008	19.802	-0.026	-0.026	0.000	0.000	0.000
21	A	21	ALA	0	0.031	-0.039	14.581	-0.019	-0.019	0.000	0.000	0.000
22	A	22	THR	0	0.012	0.036	16.216	-0.047	-0.047	0.000	0.000	0.000
23	A	23	GLU	-1	-0.801	-0.846	18.214	-0.183	-0.183	0.000	0.000	0.000
24	A	24	LEU	0	-0.034	-0.015	14.157	-0.005	-0.005	0.000	0.000	0.000
25	A	25	HIS	0	0.050	0.022	12.886	0.019	0.019	0.000	0.000	0.000
26	A	26	GLY	0	0.067	0.058	16.170	0.008	0.008	0.000	0.000	0.000
27	A	27	PHE	0	0.014	0.009	19.712	0.015	0.015	0.000	0.000	0.000
28	A	28	LEU	0	-0.058	-0.048	14.496	0.012	0.012	0.000	0.000	0.000
29	A	29	SER	0	0.033	0.003	17.166	0.000	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.039	0.029	18.447	0.023	0.023	0.000	0.000	0.000
31	A	31	LEU	0	-0.074	-0.034	20.401	0.018	0.018	0.000	0.000	0.000
32	A	32	LEU	0	-0.045	-0.021	15.493	0.020	0.020	0.000	0.000	0.000
33	A	33	CYS	0	-0.045	-0.006	19.993	0.022	0.022	0.000	0.000	0.000
34	A	34	GLY	0	0.036	0.031	22.333	0.019	0.019	0.000	0.000	0.000
35	A	35	GLY	0	-0.007	-0.007	23.328	0.014	0.014	0.000	0.000	0.000
36	A	36	LEU	0	-0.039	-0.003	21.603	0.009	0.009	0.000	0.000	0.000
37	A	37	LYS	1	0.878	0.927	20.686	0.155	0.155	0.000	0.000	0.000
38	A	38	ASP	-1	-0.888	-0.896	21.152	-0.158	-0.158	0.000	0.000	0.000
39	A	39	GLN	0	-0.027	-0.043	17.477	-0.033	-0.033	0.000	0.000	0.000
40	A	40	SER	0	-0.032	-0.049	21.133	-0.003	-0.003	0.000	0.000	0.000
41	A	41	TRP	0	0.091	0.030	15.031	0.002	0.002	0.000	0.000	0.000
42	A	42	LEU	0	-0.010	0.013	17.315	0.000	0.000	0.000	0.000	0.000
43	A	43	PRO	0	-0.073	-0.032	20.841	0.008	0.008	0.000	0.000	0.000
44	A	44	LEU	0	0.032	0.031	23.640	0.008	0.008	0.000	0.000	0.000
45	A	45	LEU	0	0.077	0.041	17.819	0.007	0.007	0.000	0.000	0.000
46	A	46	TYR	0	-0.020	-0.004	19.643	0.003	0.003	0.000	0.000	0.000
47	A	47	GLN	0	-0.036	-0.007	23.798	0.008	0.008	0.000	0.000	0.000
48	A	48	PHE	0	-0.053	-0.045	25.109	0.014	0.014	0.000	0.000	0.000
49	A	49	SER	0	0.019	0.037	21.983	-0.005	-0.005	0.000	0.000	0.000
50	A	50	ASN	0	-0.013	-0.025	23.287	0.003	0.003	0.000	0.000	0.000
51	A	51	ASP	-1	-0.885	-0.932	25.400	-0.100	-0.100	0.000	0.000	0.000
52	A	52	ASN	0	-0.072	-0.053	27.450	0.003	0.003	0.000	0.000	0.000
53	A	53	HIS	0	-0.080	-0.014	26.220	0.013	0.013	0.000	0.000	0.000
54	A	54	ALA	0	-0.017	-0.013	22.055	-0.013	-0.013	0.000	0.000	0.000
55	A	55	TYR	0	0.043	-0.002	16.760	0.004	0.004	0.000	0.000	0.000
56	A	56	PRO	0	-0.008	0.009	18.321	0.011	0.011	0.000	0.000	0.000
57	A	57	THR	0	-0.009	-0.028	17.061	-0.038	-0.038	0.000	0.000	0.000
58	A	58	GLY	0	-0.032	-0.025	13.521	0.025	0.025	0.000	0.000	0.000
59	A	59	LEU	0	0.051	0.040	12.648	-0.046	-0.046	0.000	0.000	0.000
60	A	60	VAL	0	0.005	-0.010	13.256	-0.075	-0.075	0.000	0.000	0.000
61	A	61	GLN	0	0.007	0.009	10.000	-0.028	-0.028	0.000	0.000	0.000
62	A	62	PRO	0	0.062	0.053	8.237	-0.126	-0.126	0.000	0.000	0.000
63	A	63	VAL	0	0.017	0.013	9.249	-0.159	-0.159	0.000	0.000	0.000
64	A	64	THR	0	-0.050	-0.054	11.736	0.033	0.033	0.000	0.000	0.000
65	A	65	GLU	-1	-0.962	-0.982	6.118	-1.449	-1.449	0.000	0.000	0.000
66	A	66	LEU	0	-0.012	0.003	8.060	-0.138	-0.138	0.000	0.000	0.000
67	A	67	TYR	0	0.028	0.003	9.528	0.118	0.118	0.000	0.000	0.000
68	A	68	GLU	-1	-0.918	-0.950	8.368	-0.646	-0.646	0.000	0.000	0.000
69	A	69	GLN	0	0.051	0.035	6.675	0.280	0.280	0.000	0.000	0.000
70	A	70	ILE	0	-0.003	-0.001	9.131	0.148	0.148	0.000	0.000	0.000
71	A	71	SER	0	-0.047	-0.026	12.648	0.107	0.107	0.000	0.000	0.000
72	A	72	GLN	0	-0.055	-0.050	8.925	0.152	0.152	0.000	0.000	0.000
73	A	73	THR	0	-0.001	-0.016	10.918	0.093	0.093	0.000	0.000	0.000
74	A	74	LEU	0	0.056	0.025	13.548	0.058	0.058	0.000	0.000	0.000
75	A	75	SER	0	-0.195	-0.082	15.665	0.032	0.032	0.000	0.000	0.000
76	A	76	ASP	-1	-0.891	-0.948	17.033	-0.091	-0.091	0.000	0.000	0.000
77	A	77	VAL	0	-0.051	-0.011	12.172	0.033	0.033	0.000	0.000	0.000
78	A	78	GLU	-1	-1.054	-1.029	15.317	0.005	0.005	0.000	0.000	0.000
79	A	79	GLY	0	0.025	-0.011	18.634	0.009	0.009	0.000	0.000	0.000
80	A	80	PHE	0	-0.090	-0.031	19.101	0.003	0.003	0.000	0.000	0.000
81	A	81	THR	0	0.024	0.016	13.092	0.002	0.002	0.000	0.000	0.000
82	A	82	PHE	0	-0.049	-0.011	13.858	-0.044	-0.044	0.000	0.000	0.000
83	A	83	GLU	-1	-0.874	-0.935	12.886	-0.163	-0.163	0.000	0.000	0.000
84	A	84	LEU	0	0.011	-0.001	14.939	-0.049	-0.049	0.000	0.000	0.000
85	A	85	GLY	0	-0.034	-0.009	14.205	-0.027	-0.027	0.000	0.000	0.000
86	A	86	LEU	0	0.017	0.001	14.958	0.001	0.001	0.000	0.000	0.000
87	A	87	THR	0	-0.046	-0.016	16.609	-0.021	-0.021	0.000	0.000	0.000
88	A	88	GLU	-1	-0.925	-0.967	14.056	-0.192	-0.192	0.000	0.000	0.000
89	A	89	ASP	-1	-0.977	-0.995	18.348	-0.065	-0.065	0.000	0.000	0.000
90	A	90	GLU	-1	-0.921	-0.971	21.979	-0.041	-0.041	0.000	0.000	0.000
91	A	91	ASN	0	-0.005	0.029	24.109	0.002	0.002	0.000	0.000	0.000
92	A	92	VAL	0	0.093	0.041	26.264	-0.010	-0.010	0.000	0.000	0.000
93	A	93	PHE	0	0.068	0.009	27.778	-0.007	-0.007	0.000	0.000	0.000
94	A	94	THR	0	-0.046	-0.016	24.347	-0.003	-0.003	0.000	0.000	0.000
95	A	95	GLN	0	-0.071	-0.052	20.108	-0.019	-0.019	0.000	0.000	0.000
96	A	96	ALA	0	0.008	0.016	24.520	-0.012	-0.012	0.000	0.000	0.000
97	A	97	ASP	-1	-0.863	-0.928	27.072	-0.096	-0.096	0.000	0.000	0.000
98	A	98	SER	0	-0.017	-0.025	21.319	-0.016	-0.016	0.000	0.000	0.000
99	A	99	LEU	0	0.027	0.023	23.014	-0.021	-0.021	0.000	0.000	0.000
100	A	100	SER	0	0.026	0.018	24.079	-0.006	-0.006	0.000	0.000	0.000
101	A	101	ASH	0	-0.156	-0.151	23.232	-0.010	-0.010	0.000	0.000	0.000
102	A	102	TRP	0	-0.034	-0.038	17.758	0.011	0.011	0.000	0.000	0.000
103	A	103	ALA	0	0.026	0.007	22.437	-0.009	-0.009	0.000	0.000	0.000
104	A	104	ASN	0	0.040	0.024	25.293	0.006	0.006	0.000	0.000	0.000
105	A	105	GLN	0	-0.031	-0.021	22.435	0.001	0.001	0.000	0.000	0.000
106	A	106	PHE	0	0.036	0.036	21.234	-0.005	-0.005	0.000	0.000	0.000
107	A	107	LEU	0	-0.001	-0.011	23.590	0.005	0.005	0.000	0.000	0.000
108	A	108	LEU	0	-0.063	-0.010	25.709	0.008	0.008	0.000	0.000	0.000
109	A	109	GLY	0	0.012	-0.014	23.713	0.005	0.005	0.000	0.000	0.000
110	A	110	ILE	0	0.015	0.014	24.758	0.006	0.006	0.000	0.000	0.000
111	A	111	GLY	0	0.017	0.008	26.149	0.010	0.010	0.000	0.000	0.000
112	A	112	LEU	0	-0.120	-0.059	26.004	0.009	0.009	0.000	0.000	0.000
113	A	113	ALA	0	-0.053	-0.023	25.237	0.005	0.005	0.000	0.000	0.000
114	A	114	GLN	0	-0.059	-0.022	27.381	0.015	0.015	0.000	0.000	0.000
115	A	115	PRO	0	0.001	0.006	30.484	0.005	0.005	0.000	0.000	0.000
116	A	116	GLU	-1	-0.909	-0.962	33.418	-0.063	-0.063	0.000	0.000	0.000
117	A	117	LEU	0	0.095	0.053	30.163	0.005	0.005	0.000	0.000	0.000
118	A	118	ALA	0	-0.021	-0.001	33.940	0.004	0.004	0.000	0.000	0.000
119	A	119	LYS	1	0.743	0.861	37.051	0.067	0.067	0.000	0.000	0.000
120	A	120	GLU	-1	-0.884	-0.936	33.618	-0.076	-0.076	0.000	0.000	0.000
121	A	121	LYS	1	0.893	0.937	36.788	0.056	0.056	0.000	0.000	0.000
122	A	122	GLY	0	-0.050	-0.029	36.921	-0.002	-0.002	0.000	0.000	0.000
123	A	123	GLU	-1	-0.869	-0.956	31.229	-0.085	-0.085	0.000	0.000	0.000
124	A	124	ILE	0	0.074	0.052	30.828	-0.003	-0.003	0.000	0.000	0.000
125	A	125	GLY	0	-0.037	-0.035	32.944	-0.004	-0.004	0.000	0.000	0.000
126	A	126	GLU	-1	-0.916	-0.947	34.620	-0.062	-0.062	0.000	0.000	0.000
127	A	127	ALA	0	0.068	0.054	29.725	-0.002	-0.002	0.000	0.000	0.000
128	A	128	VAL	0	-0.086	-0.051	31.029	-0.007	-0.007	0.000	0.000	0.000
129	A	129	ASP	-1	-0.951	-0.981	32.145	-0.073	-0.073	0.000	0.000	0.000
130	A	130	ASP	-1	-0.746	-0.846	31.930	-0.074	-0.074	0.000	0.000	0.000
131	A	131	LEU	0	-0.062	-0.043	26.230	-0.005	-0.005	0.000	0.000	0.000
132	A	132	GLN	0	-0.062	-0.050	29.897	0.001	0.001	0.000	0.000	0.000
133	A	133	ASP	-1	-0.928	-0.948	32.463	-0.069	-0.069	0.000	0.000	0.000
134	A	134	ILE	0	-0.019	-0.006	27.593	0.000	0.000	0.000	0.000	0.000
135	A	135	CYS	0	-0.116	-0.051	28.831	-0.001	-0.001	0.000	0.000	0.000
136	A	136	GLN	0	-0.061	-0.036	29.957	-0.002	-0.002	0.000	0.000	0.000
137	A	137	LEU	0	-0.046	-0.010	30.446	0.007	0.007	0.000	0.000	0.000
138	A	138	GLY	0	-0.029	0.002	32.326	-0.002	-0.002	0.000	0.000	0.000
139	A	139	TYR	0	-0.026	-0.031	31.200	0.004	0.004	0.000	0.000	0.000
140	A	140	ASP	-1	-0.949	-0.987	35.322	-0.048	-0.048	0.000	0.000	0.000
141	A	141	GLU	-1	-0.832	-0.878	36.689	-0.033	-0.033	0.000	0.000	0.000
142	A	142	ASP	-1	-1.095	-1.072	36.227	-0.037	-0.037	0.000	0.000	0.000
143	A	143	ASP	-1	-0.882	-0.944	35.193	-0.038	-0.038	0.000	0.000	0.000
144	A	144	ASN	0	-0.176	-0.088	31.667	-0.001	-0.001	0.000	0.000	0.000
145	A	145	GLU	-1	-0.938	-0.966	31.771	-0.031	-0.031	0.000	0.000	0.000
146	A	146	GLU	-1	-0.956	-1.007	30.103	-0.031	-0.031	0.000	0.000	0.000
147	A	147	GLU	-1	-0.911	-0.938	31.608	-0.048	-0.048	0.000	0.000	0.000
148	A	148	LEU	0	0.023	0.023	30.731	-0.003	-0.003	0.000	0.000	0.000
149	A	149	ALA	0	-0.023	-0.017	27.654	-0.006	-0.006	0.000	0.000	0.000
150	A	150	GLU	-1	-0.998	-1.011	27.959	-0.038	-0.038	0.000	0.000	0.000
151	A	151	ALA	0	0.002	0.006	29.386	-0.003	-0.003	0.000	0.000	0.000
152	A	152	LEU	0	-0.023	-0.018	25.245	-0.006	-0.006	0.000	0.000	0.000
153	A	153	GLU	-1	-0.885	-0.952	23.016	-0.098	-0.098	0.000	0.000	0.000
154	A	154	GLU	-1	-0.930	-0.960	25.195	-0.065	-0.065	0.000	0.000	0.000
155	A	155	ILE	0	-0.074	-0.033	27.461	-0.005	-0.005	0.000	0.000	0.000
156	A	156	ILE	0	0.020	0.006	21.097	-0.013	-0.013	0.000	0.000	0.000
157	A	157	GLU	-1	-0.815	-0.906	21.931	-0.121	-0.121	0.000	0.000	0.000
158	A	158	TYR	0	-0.125	-0.085	24.075	-0.006	-0.006	0.000	0.000	0.000
159	A	159	VAL	0	0.002	-0.006	22.600	-0.005	-0.005	0.000	0.000	0.000
160	A	160	ARG	1	0.830	0.910	17.022	0.142	0.142	0.000	0.000	0.000
161	A	161	THR	0	-0.033	-0.025	21.743	-0.004	-0.004	0.000	0.000	0.000
162	A	162	ILE	0	-0.003	0.009	24.519	0.000	0.000	0.000	0.000	0.000
163	A	163	ALA	0	-0.013	-0.005	20.795	-0.002	-0.002	0.000	0.000	0.000
164	A	164	MET	0	-0.009	-0.006	21.949	-0.003	-0.003	0.000	0.000	0.000
165	A	165	LEU	0	-0.036	-0.022	22.910	0.006	0.006	0.000	0.000	0.000
166	A	166	PHE	0	-0.010	-0.010	24.960	0.004	0.004	0.000	0.000	0.000
167	A	167	TYR	0	0.053	0.027	19.007	-0.002	-0.002	0.000	0.000	0.000
168	A	168	SER	0	-0.077	-0.034	23.470	0.007	0.007	0.000	0.000	0.000
169	A	169	HIS	0	-0.064	-0.013	25.745	0.013	0.013	0.000	0.000	0.000
170	A	170	PHE	0	-0.043	-0.027	26.128	0.007	0.007	0.000	0.000	0.000
171	A	171	ASN	0	-0.009	0.008	21.746	-0.008	-0.008	0.000	0.000	0.000
172	A	172	NME	0	-0.062	-0.025	25.050	0.010	0.010	0.000	0.000	0.000

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