FMO DATABASE

FMODB ID: N1J9Q

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	OptAll
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	-1723135.113501
FMO2-HF: Nuclear repulsion	1656549.405743
FMO2-HF: Total energy	-66585.707758
FMO2-MP2: Total energy	-66780.668457

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.
-11.347	-4.378	5.582	-3.753	-8.796	-0.018

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 : -0.013

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	0.032	0.017	3.135	-2.727	-0.639	0.098	-1.103	-1.083	-0.001
4	A	5	HIS	0	0.103	0.059	5.830	0.034	0.034	0.000	0.000	0.000	0.000
5	A	6	SER	0	0.018	0.005	7.722	0.168	0.168	0.000	0.000	0.000	0.000
6	A	7	ASP	-1	-0.922	-0.961	7.497	-0.215	-0.215	0.000	0.000	0.000	0.000
7	A	8	MET	0	0.025	0.018	5.219	0.300	0.300	0.000	0.000	0.000	0.000
8	A	9	ASN	0	0.038	0.010	8.107	0.207	0.207	0.000	0.000	0.000	0.000
9	A	10	GLN	0	-0.069	-0.020	11.588	0.132	0.132	0.000	0.000	0.000	0.000
10	A	11	GLN	0	-0.062	-0.046	7.906	0.105	0.105	0.000	0.000	0.000	0.000
11	A	12	LEU	0	0.026	0.024	9.948	0.064	0.064	0.000	0.000	0.000	0.000
12	A	13	LYS	1	0.957	0.988	13.316	0.252	0.252	0.000	0.000	0.000	0.000
13	A	14	SER	0	-0.101	-0.065	15.086	0.037	0.037	0.000	0.000	0.000	0.000
14	A	15	ALA	0	-0.050	-0.024	15.326	0.037	0.037	0.000	0.000	0.000	0.000
15	A	16	GLY	0	-0.061	-0.025	17.238	0.013	0.013	0.000	0.000	0.000	0.000
16	A	17	ILE	0	-0.048	-0.013	14.271	0.012	0.012	0.000	0.000	0.000	0.000
17	A	18	GLY	0	-0.022	-0.011	17.184	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	19	PHE	0	-0.011	-0.008	13.260	0.002	0.002	0.000	0.000	0.000	0.000
19	A	20	ASN	0	-0.040	-0.021	13.595	-0.059	-0.059	0.000	0.000	0.000	0.000
20	A	21	ALA	0	0.024	-0.018	8.279	-0.018	-0.018	0.000	0.000	0.000	0.000
21	A	22	THR	0	0.006	0.016	9.081	-0.106	-0.106	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.806	-0.862	11.366	-0.291	-0.291	0.000	0.000	0.000	0.000
23	A	24	LEU	0	-0.012	-0.008	7.582	0.023	0.023	0.000	0.000	0.000	0.000
24	A	25	HIS	0	0.024	0.025	6.351	0.043	0.043	0.000	0.000	0.000	0.000
25	A	26	GLY	0	0.095	0.055	8.797	0.040	0.040	0.000	0.000	0.000	0.000
26	A	27	PHE	0	0.028	0.002	12.476	0.044	0.044	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.064	-0.042	7.550	0.044	0.044	0.000	0.000	0.000	0.000
28	A	29	SER	0	0.038	0.008	9.979	0.032	0.032	0.000	0.000	0.000	0.000
29	A	30	GLY	0	0.033	0.025	11.616	0.040	0.040	0.000	0.000	0.000	0.000
30	A	31	LEU	0	-0.050	-0.028	13.796	0.033	0.033	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.047	-0.016	9.597	0.035	0.035	0.000	0.000	0.000	0.000
32	A	33	CYS	0	-0.040	-0.007	13.856	0.030	0.030	0.000	0.000	0.000	0.000
33	A	34	GLY	0	0.021	0.021	16.152	0.024	0.024	0.000	0.000	0.000	0.000
34	A	35	GLY	0	0.015	0.004	17.385	0.020	0.020	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.086	-0.029	15.231	0.019	0.019	0.000	0.000	0.000	0.000
36	A	37	LYS	1	0.898	0.928	15.550	0.125	0.125	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.871	-0.906	16.820	-0.101	-0.101	0.000	0.000	0.000	0.000
38	A	39	GLN	0	0.004	-0.015	13.723	-0.038	-0.038	0.000	0.000	0.000	0.000
39	A	40	SER	0	-0.036	-0.051	16.367	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	41	TRP	0	0.069	0.026	9.755	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	42	LEU	0	-0.007	0.021	12.647	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	43	PRO	0	-0.058	-0.032	15.459	0.000	0.000	0.000	0.000	0.000	0.000
43	A	44	LEU	0	0.030	0.024	17.294	0.003	0.003	0.000	0.000	0.000	0.000
44	A	45	LEU	0	0.072	0.038	11.810	0.000	0.000	0.000	0.000	0.000	0.000
45	A	46	TYR	0	-0.011	0.005	14.643	0.004	0.004	0.000	0.000	0.000	0.000
46	A	47	GLN	0	-0.047	-0.020	18.305	0.003	0.003	0.000	0.000	0.000	0.000
47	A	48	PHE	0	-0.036	-0.025	18.637	0.013	0.013	0.000	0.000	0.000	0.000
48	A	49	SER	0	0.008	0.022	15.920	-0.018	-0.018	0.000	0.000	0.000	0.000
49	A	50	ASN	0	-0.017	-0.024	17.812	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.869	-0.923	19.823	-0.104	-0.104	0.000	0.000	0.000	0.000
51	A	52	ASN	0	-0.083	-0.056	21.756	0.013	0.013	0.000	0.000	0.000	0.000
52	A	53	HIS	0	-0.108	-0.044	21.415	0.024	0.024	0.000	0.000	0.000	0.000
53	A	54	ALA	0	0.001	-0.001	17.926	-0.018	-0.018	0.000	0.000	0.000	0.000
54	A	55	TYR	0	0.046	0.004	11.558	0.001	0.001	0.000	0.000	0.000	0.000
55	A	56	PRO	0	-0.012	0.006	14.822	0.033	0.033	0.000	0.000	0.000	0.000
56	A	57	THR	0	-0.008	-0.022	13.742	0.000	0.000	0.000	0.000	0.000	0.000
57	A	58	GLY	0	-0.056	-0.031	11.293	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	59	LEU	0	0.062	0.038	9.165	0.054	0.054	0.000	0.000	0.000	0.000
59	A	60	VAL	0	-0.008	-0.015	8.904	-0.088	-0.088	0.000	0.000	0.000	0.000
60	A	61	GLN	0	0.000	0.020	8.011	-0.147	-0.147	0.000	0.000	0.000	0.000
61	A	62	PRO	0	0.097	0.054	4.168	-0.232	-0.063	-0.001	-0.020	-0.148	0.000
62	A	63	VAL	0	0.000	0.001	4.176	-0.833	-0.627	0.000	-0.036	-0.169	0.000
63	A	64	THR	0	-0.047	-0.039	6.683	-0.064	-0.064	0.000	0.000	0.000	0.000
64	A	65	GLU	-1	-0.968	-0.995	2.538	-0.010	1.636	0.935	-0.717	-1.864	-0.004
65	A	66	LEU	0	0.002	0.007	2.262	-3.983	-1.544	2.146	-1.850	-2.734	-0.012
66	A	67	TYR	0	0.015	0.009	3.194	0.917	0.247	0.014	0.830	-0.174	0.000
67	A	68	GLU	-1	-0.910	-0.944	5.020	-0.323	-0.323	0.000	0.000	0.000	0.000
68	A	69	GLN	0	0.053	0.017	2.414	-1.343	-0.369	2.391	-0.830	-2.535	-0.001
69	A	70	ILE	0	-0.001	0.019	4.327	0.100	0.217	-0.001	-0.027	-0.089	0.000
70	A	71	SER	0	0.020	0.005	6.649	0.129	0.129	0.000	0.000	0.000	0.000
71	A	72	GLN	0	-0.137	-0.083	6.790	0.118	0.118	0.000	0.000	0.000	0.000
72	A	73	THR	0	-0.008	-0.010	7.165	0.084	0.084	0.000	0.000	0.000	0.000
73	A	74	LEU	0	0.025	0.008	9.661	0.052	0.052	0.000	0.000	0.000	0.000
74	A	75	SER	0	-0.175	-0.089	11.903	0.053	0.053	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.848	-0.926	13.348	-0.154	-0.154	0.000	0.000	0.000	0.000
76	A	77	VAL	0	-0.033	-0.030	10.473	0.042	0.042	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-1.054	-1.031	13.689	-0.088	-0.088	0.000	0.000	0.000	0.000
78	A	79	GLY	0	0.012	0.017	16.435	0.009	0.009	0.000	0.000	0.000	0.000
79	A	80	PHE	0	-0.074	-0.042	15.573	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	81	THR	0	-0.064	-0.019	9.993	-0.019	-0.019	0.000	0.000	0.000	0.000
81	A	82	PHE	0	-0.011	0.002	9.769	-0.072	-0.072	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.815	-0.905	8.248	-0.430	-0.430	0.000	0.000	0.000	0.000
83	A	84	LEU	0	0.005	-0.005	9.104	-0.075	-0.075	0.000	0.000	0.000	0.000
84	A	85	GLY	0	-0.042	-0.011	8.191	-0.029	-0.029	0.000	0.000	0.000	0.000
85	A	86	LEU	0	0.029	0.011	9.034	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	87	THR	0	-0.023	-0.019	11.404	-0.088	-0.088	0.000	0.000	0.000	0.000
87	A	88	GLU	-1	-0.869	-0.940	10.308	-0.823	-0.823	0.000	0.000	0.000	0.000
88	A	89	ASP	-1	-0.905	-0.931	13.957	-0.201	-0.201	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.922	-0.959	17.695	-0.201	-0.201	0.000	0.000	0.000	0.000
90	A	91	ASN	0	-0.048	-0.017	20.325	0.022	0.022	0.000	0.000	0.000	0.000
91	A	92	VAL	0	0.072	0.033	21.729	-0.020	-0.020	0.000	0.000	0.000	0.000
92	A	93	PHE	0	0.025	0.014	23.005	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	94	THR	0	-0.031	-0.035	19.134	0.000	0.000	0.000	0.000	0.000	0.000
94	A	95	GLN	0	-0.054	-0.044	15.790	-0.035	-0.035	0.000	0.000	0.000	0.000
95	A	96	ALA	0	0.020	0.020	18.849	-0.017	-0.017	0.000	0.000	0.000	0.000
96	A	97	ASP	-1	-0.888	-0.939	20.881	-0.204	-0.204	0.000	0.000	0.000	0.000
97	A	98	SER	0	-0.061	-0.039	15.299	-0.036	-0.036	0.000	0.000	0.000	0.000
98	A	99	LEU	0	0.045	0.024	16.508	-0.028	-0.028	0.000	0.000	0.000	0.000
99	A	100	SER	0	0.042	0.023	17.873	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	101	ASH	0	-0.089	-0.085	16.755	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	102	TRP	0	-0.002	-0.021	11.034	0.035	0.035	0.000	0.000	0.000	0.000
102	A	103	ALA	0	0.016	0.011	15.630	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	104	ASN	0	-0.020	-0.006	18.483	0.025	0.025	0.000	0.000	0.000	0.000
104	A	105	GLN	0	-0.029	-0.013	15.249	0.023	0.023	0.000	0.000	0.000	0.000
105	A	106	PHE	0	-0.020	0.005	14.362	0.002	0.002	0.000	0.000	0.000	0.000
106	A	107	LEU	0	0.002	-0.001	16.592	0.015	0.015	0.000	0.000	0.000	0.000
107	A	108	LEU	0	-0.049	-0.011	18.809	0.016	0.016	0.000	0.000	0.000	0.000
108	A	109	GLY	0	0.000	-0.006	16.503	0.013	0.013	0.000	0.000	0.000	0.000
109	A	110	ILE	0	0.009	-0.002	17.508	0.016	0.016	0.000	0.000	0.000	0.000
110	A	111	GLY	0	0.009	0.003	19.348	0.017	0.017	0.000	0.000	0.000	0.000
111	A	112	LEU	0	-0.098	-0.054	19.276	0.017	0.017	0.000	0.000	0.000	0.000
112	A	113	ALA	0	-0.045	-0.007	18.516	0.012	0.012	0.000	0.000	0.000	0.000
113	A	114	GLN	0	-0.055	-0.022	20.668	0.023	0.023	0.000	0.000	0.000	0.000
114	A	115	PRO	0	0.005	0.007	23.795	0.002	0.002	0.000	0.000	0.000	0.000
115	A	116	GLU	-1	-0.847	-0.908	26.648	-0.075	-0.075	0.000	0.000	0.000	0.000
116	A	117	LEU	0	0.055	0.035	23.219	0.007	0.007	0.000	0.000	0.000	0.000
117	A	118	ALA	0	0.042	0.025	27.113	0.002	0.002	0.000	0.000	0.000	0.000
118	A	119	LYS	1	0.687	0.806	30.034	0.084	0.084	0.000	0.000	0.000	0.000
119	A	120	GLU	-1	-0.824	-0.900	26.862	-0.100	-0.100	0.000	0.000	0.000	0.000
120	A	121	LYS	1	0.792	0.878	30.287	0.092	0.092	0.000	0.000	0.000	0.000
121	A	122	GLY	0	-0.025	-0.009	30.777	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.877	-0.950	25.323	-0.136	-0.136	0.000	0.000	0.000	0.000
123	A	124	ILE	0	0.078	0.049	24.810	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	125	GLY	0	-0.052	-0.031	26.577	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.925	-0.965	28.869	-0.104	-0.104	0.000	0.000	0.000	0.000
126	A	127	ALA	0	0.059	0.031	23.910	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	128	VAL	0	-0.038	-0.025	24.283	-0.013	-0.013	0.000	0.000	0.000	0.000
128	A	129	ASP	-1	-0.935	-0.963	25.599	-0.119	-0.119	0.000	0.000	0.000	0.000
129	A	130	ASP	-1	-0.809	-0.891	25.287	-0.141	-0.141	0.000	0.000	0.000	0.000
130	A	131	LEU	0	-0.025	-0.017	19.712	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	132	GLN	0	-0.117	-0.067	23.294	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	133	ASP	-1	-0.913	-0.951	25.775	-0.122	-0.122	0.000	0.000	0.000	0.000
133	A	134	ILE	0	-0.035	-0.027	21.288	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	135	CYS	0	-0.098	-0.042	21.929	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	136	GLN	0	-0.077	-0.045	22.971	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	137	LEU	0	-0.026	0.015	24.143	0.012	0.012	0.000	0.000	0.000	0.000
137	A	138	GLY	0	-0.007	-0.004	25.616	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	139	TYR	0	-0.022	-0.024	25.786	0.003	0.003	0.000	0.000	0.000	0.000
139	A	140	ASP	-1	-0.931	-0.969	29.593	-0.111	-0.111	0.000	0.000	0.000	0.000
140	A	141	GLU	-1	-0.952	-0.962	31.658	-0.086	-0.086	0.000	0.000	0.000	0.000
141	A	142	ASP	-1	-0.985	-1.004	31.821	-0.103	-0.103	0.000	0.000	0.000	0.000
142	A	143	ASP	-1	-0.932	-0.952	31.268	-0.106	-0.106	0.000	0.000	0.000	0.000
143	A	144	ASN	0	-0.134	-0.099	27.691	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	145	GLU	-1	-0.931	-0.950	28.082	-0.109	-0.109	0.000	0.000	0.000	0.000
145	A	146	GLU	-1	-0.944	-0.990	27.395	-0.132	-0.132	0.000	0.000	0.000	0.000
146	A	147	GLU	-1	-0.973	-0.976	28.052	-0.126	-0.126	0.000	0.000	0.000	0.000
147	A	148	LEU	0	0.046	0.026	25.907	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	149	ALA	0	-0.013	-0.011	23.938	-0.013	-0.013	0.000	0.000	0.000	0.000
149	A	150	GLU	-1	-0.980	-0.994	23.779	-0.131	-0.131	0.000	0.000	0.000	0.000
150	A	151	ALA	0	-0.037	-0.016	25.322	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	152	LEU	0	-0.019	-0.012	20.242	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	153	GLU	-1	-0.899	-0.950	18.915	-0.276	-0.276	0.000	0.000	0.000	0.000
153	A	154	GLU	-1	-0.953	-0.979	20.774	-0.163	-0.163	0.000	0.000	0.000	0.000
154	A	155	ILE	0	-0.040	-0.016	21.671	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	156	ILE	0	0.008	0.011	15.999	-0.014	-0.014	0.000	0.000	0.000	0.000
156	A	157	GLU	-1	-0.778	-0.891	17.177	-0.286	-0.286	0.000	0.000	0.000	0.000
157	A	158	TYR	0	-0.098	-0.057	19.258	0.002	0.002	0.000	0.000	0.000	0.000
158	A	159	VAL	0	0.024	0.002	16.637	0.002	0.002	0.000	0.000	0.000	0.000
159	A	160	ARG	1	0.761	0.865	13.087	0.347	0.347	0.000	0.000	0.000	0.000
160	A	161	THR	0	-0.046	-0.035	16.447	0.007	0.007	0.000	0.000	0.000	0.000
161	A	162	ILE	0	0.001	0.007	19.550	0.008	0.008	0.000	0.000	0.000	0.000
162	A	163	ALA	0	-0.003	0.004	14.967	0.007	0.007	0.000	0.000	0.000	0.000
163	A	164	MET	0	0.013	0.005	16.759	0.008	0.008	0.000	0.000	0.000	0.000
164	A	165	LEU	0	-0.047	-0.021	17.565	0.016	0.016	0.000	0.000	0.000	0.000
165	A	166	PHE	0	0.009	-0.007	18.900	0.011	0.011	0.000	0.000	0.000	0.000
166	A	167	TYR	0	0.047	0.022	13.258	0.027	0.027	0.000	0.000	0.000	0.000
167	A	168	SER	0	-0.084	-0.048	17.985	0.017	0.017	0.000	0.000	0.000	0.000
168	A	169	HIS	0	-0.110	-0.031	20.861	0.023	0.023	0.000	0.000	0.000	0.000
169	A	170	PHE	0	-0.035	-0.016	20.367	0.012	0.012	0.000	0.000	0.000	0.000
170	A	171	ASN	0	-0.053	0.002	15.874	0.028	0.028	0.000	0.000	0.000	0.000

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