FMO DATABASE

FMODB ID: Z2MZN

Calculation Name: 4IM9-A-Xray313

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4IM9

Chain ID: A

ChEMBL ID:

UniProt ID:

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	134
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1158580.475314
FMO2-HF: Nuclear repulsion	1105273.839596
FMO2-HF: Total energy	-53306.635718
FMO2-MP2: Total energy	-53462.624597

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:11:ACE )

Summations of interaction energy for fragment #1(A:11: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.
0.358	2.029	0.332	-0.843	-1.161	-0.003

Interaction energy analysis for fragmet #1(A:11:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : -0.012

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	13	PRO	0	0.121	0.076	2.830	-0.545	1.126	0.332	-0.843	-1.161	-0.003
4	A	14	MET	0	-0.003	0.026	4.827	0.260	0.260	0.000	0.000	0.000	0.000
5	A	15	ARG	1	0.936	0.938	6.149	1.345	1.345	0.000	0.000	0.000	0.000
6	A	16	ASP	-1	-0.824	-0.892	7.589	-0.793	-0.793	0.000	0.000	0.000	0.000
7	A	17	VAL	0	0.031	0.024	9.278	0.165	0.165	0.000	0.000	0.000	0.000
8	A	18	ILE	0	-0.065	-0.047	10.140	0.087	0.087	0.000	0.000	0.000	0.000
9	A	19	ALA	0	-0.030	-0.012	11.888	0.078	0.078	0.000	0.000	0.000	0.000
10	A	20	LEU	0	0.065	0.028	13.149	0.072	0.072	0.000	0.000	0.000	0.000
11	A	21	LEU	0	-0.009	0.024	15.166	0.052	0.052	0.000	0.000	0.000	0.000
12	A	22	ILE	0	-0.038	-0.022	15.400	0.032	0.032	0.000	0.000	0.000	0.000
13	A	23	GLN	0	-0.047	-0.028	15.846	0.048	0.048	0.000	0.000	0.000	0.000
14	A	24	ASN	0	-0.053	-0.031	18.882	0.041	0.041	0.000	0.000	0.000	0.000
15	A	25	PRO	0	0.026	0.009	20.906	0.003	0.003	0.000	0.000	0.000	0.000
16	A	26	SER	0	0.074	0.028	22.303	0.005	0.005	0.000	0.000	0.000	0.000
17	A	27	TYR	0	0.020	-0.010	18.205	0.017	0.017	0.000	0.000	0.000	0.000
18	A	28	ALA	0	0.016	0.005	20.273	0.002	0.002	0.000	0.000	0.000	0.000
19	A	29	GLU	-1	-1.006	-0.999	21.300	-0.070	-0.070	0.000	0.000	0.000	0.000
20	A	30	LEU	0	-0.016	0.005	20.347	0.010	0.010	0.000	0.000	0.000	0.000
21	A	31	VAL	0	-0.043	-0.007	17.191	0.004	0.004	0.000	0.000	0.000	0.000
22	A	32	PRO	0	0.033	0.030	18.277	0.007	0.007	0.000	0.000	0.000	0.000
23	A	33	ASP	-1	-0.872	-0.959	20.072	-0.046	-0.046	0.000	0.000	0.000	0.000
24	A	34	LEU	0	0.033	0.011	15.606	0.007	0.007	0.000	0.000	0.000	0.000
25	A	35	ALA	0	-0.056	-0.029	19.270	0.007	0.007	0.000	0.000	0.000	0.000
26	A	36	SER	0	-0.032	-0.015	21.549	0.001	0.001	0.000	0.000	0.000	0.000
27	A	37	VAL	0	0.041	0.005	16.048	0.014	0.014	0.000	0.000	0.000	0.000
28	A	38	ARG	1	0.947	0.987	16.276	0.063	0.063	0.000	0.000	0.000	0.000
29	A	39	HIS	0	-0.032	-0.001	16.847	-0.022	-0.022	0.000	0.000	0.000	0.000
30	A	40	LEU	0	-0.039	-0.011	13.767	0.015	0.015	0.000	0.000	0.000	0.000
31	A	41	MET	0	0.038	0.013	13.437	-0.028	-0.028	0.000	0.000	0.000	0.000
32	A	42	ILE	0	-0.026	-0.006	7.526	0.089	0.089	0.000	0.000	0.000	0.000
33	A	43	PRO	0	0.018	-0.007	6.520	-0.104	-0.104	0.000	0.000	0.000	0.000
34	A	44	GLY	0	0.029	0.013	7.401	-0.150	-0.150	0.000	0.000	0.000	0.000
35	A	45	LEU	0	0.044	0.029	9.585	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	46	ASP	-1	-0.844	-0.914	11.513	-0.216	-0.216	0.000	0.000	0.000	0.000
37	A	47	THR	0	-0.045	-0.022	12.389	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	48	PHE	0	0.037	0.003	11.809	0.013	0.013	0.000	0.000	0.000	0.000
39	A	49	SER	0	-0.046	-0.033	13.816	0.040	0.040	0.000	0.000	0.000	0.000
40	A	50	GLU	-1	-0.866	-0.920	16.894	-0.178	-0.178	0.000	0.000	0.000	0.000
41	A	51	VAL	0	-0.007	-0.011	16.315	0.012	0.012	0.000	0.000	0.000	0.000
42	A	52	LEU	0	0.011	0.000	17.492	0.021	0.021	0.000	0.000	0.000	0.000
43	A	53	GLU	-1	-0.991	-0.987	19.299	-0.078	-0.078	0.000	0.000	0.000	0.000
44	A	54	LYS	1	0.945	0.972	22.133	0.121	0.121	0.000	0.000	0.000	0.000
45	A	55	CYS	0	-0.052	-0.020	20.796	0.005	0.005	0.000	0.000	0.000	0.000
46	A	56	ARG	1	0.802	0.898	20.763	0.099	0.099	0.000	0.000	0.000	0.000
47	A	57	GLN	0	-0.039	-0.022	25.094	0.004	0.004	0.000	0.000	0.000	0.000
48	A	58	TYR	0	-0.094	-0.040	26.849	0.008	0.008	0.000	0.000	0.000	0.000
49	A	59	PRO	0	0.075	0.039	26.926	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	60	HIS	0	-0.022	-0.010	27.341	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	61	ILE	0	-0.054	-0.002	25.288	0.001	0.001	0.000	0.000	0.000	0.000
52	A	62	THR	0	0.041	0.025	26.589	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	63	THR	0	0.080	0.006	21.614	0.005	0.005	0.000	0.000	0.000	0.000
54	A	64	GLY	0	-0.005	0.000	23.988	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	65	GLN	0	-0.005	-0.025	26.370	0.000	0.000	0.000	0.000	0.000	0.000
56	A	66	LEU	0	0.006	0.008	20.722	0.005	0.005	0.000	0.000	0.000	0.000
57	A	67	LEU	0	0.012	-0.003	20.265	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	68	GLU	-1	-0.853	-0.908	23.720	-0.114	-0.114	0.000	0.000	0.000	0.000
59	A	69	HIS	0	-0.072	-0.034	24.898	0.011	0.011	0.000	0.000	0.000	0.000
60	A	70	TRP	0	-0.068	-0.041	19.640	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	71	ARG	1	0.867	0.931	23.896	0.099	0.099	0.000	0.000	0.000	0.000
62	A	72	ASP	-1	-0.936	-0.963	25.906	-0.095	-0.095	0.000	0.000	0.000	0.000
63	A	73	SER	0	-0.052	-0.022	22.706	0.009	0.009	0.000	0.000	0.000	0.000
64	A	74	LYS	1	0.933	0.950	16.469	0.168	0.168	0.000	0.000	0.000	0.000
65	A	75	ASN	0	-0.056	-0.048	16.119	-0.028	-0.028	0.000	0.000	0.000	0.000
66	A	76	GLU	-1	-0.762	-0.856	18.043	-0.186	-0.186	0.000	0.000	0.000	0.000
67	A	77	THR	0	0.005	0.007	18.174	-0.014	-0.014	0.000	0.000	0.000	0.000
68	A	78	LEU	0	-0.063	-0.028	11.599	-0.032	-0.032	0.000	0.000	0.000	0.000
69	A	79	LEU	0	0.043	0.005	15.180	-0.059	-0.059	0.000	0.000	0.000	0.000
70	A	80	SER	0	0.003	-0.006	17.026	0.005	0.005	0.000	0.000	0.000	0.000
71	A	81	ARG	1	0.870	0.945	10.535	0.656	0.656	0.000	0.000	0.000	0.000
72	A	82	LEU	0	-0.040	-0.031	11.027	-0.032	-0.032	0.000	0.000	0.000	0.000
73	A	83	ALA	0	0.045	0.037	14.887	0.000	0.000	0.000	0.000	0.000	0.000
74	A	84	SER	0	-0.025	-0.025	17.689	0.037	0.037	0.000	0.000	0.000	0.000
75	A	85	TRP	0	-0.098	-0.042	9.211	0.009	0.009	0.000	0.000	0.000	0.000
76	A	86	GLU	-1	-0.943	-0.982	11.855	-0.542	-0.542	0.000	0.000	0.000	0.000
77	A	87	ILE	0	0.038	0.046	15.764	0.011	0.011	0.000	0.000	0.000	0.000
78	A	88	PRO	0	-0.037	-0.001	18.244	0.013	0.013	0.000	0.000	0.000	0.000
79	A	89	LEU	0	-0.044	-0.032	20.571	0.010	0.010	0.000	0.000	0.000	0.000
80	A	90	VAL	0	-0.042	-0.030	23.749	0.009	0.009	0.000	0.000	0.000	0.000
81	A	91	GLU	-1	-0.864	-0.940	22.058	-0.180	-0.180	0.000	0.000	0.000	0.000
82	A	92	ASP	-1	-0.943	-0.971	23.362	-0.089	-0.089	0.000	0.000	0.000	0.000
83	A	93	ASN	0	-0.026	-0.021	20.467	0.009	0.009	0.000	0.000	0.000	0.000
84	A	94	GLN	0	0.018	0.020	17.581	0.004	0.004	0.000	0.000	0.000	0.000
85	A	95	GLU	-1	-0.908	-0.960	18.261	-0.117	-0.117	0.000	0.000	0.000	0.000
86	A	96	GLU	-1	-0.921	-0.958	18.763	-0.083	-0.083	0.000	0.000	0.000	0.000
87	A	97	LEU	0	0.015	0.020	12.775	0.005	0.005	0.000	0.000	0.000	0.000
88	A	98	PHE	0	-0.016	0.008	14.182	-0.038	-0.038	0.000	0.000	0.000	0.000
89	A	99	LEU	0	0.016	0.007	14.333	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	100	ASP	-1	-0.896	-0.937	14.240	-0.028	-0.028	0.000	0.000	0.000	0.000
91	A	101	SER	0	-0.090	-0.073	9.967	0.009	0.009	0.000	0.000	0.000	0.000
92	A	102	LEU	0	-0.043	-0.033	10.369	0.000	0.000	0.000	0.000	0.000	0.000
93	A	103	ASP	-1	-0.859	-0.924	12.399	0.016	0.016	0.000	0.000	0.000	0.000
94	A	104	LYS	1	0.907	0.950	8.039	-0.028	-0.028	0.000	0.000	0.000	0.000
95	A	105	ILE	0	-0.035	-0.013	6.391	0.098	0.098	0.000	0.000	0.000	0.000
96	A	106	LEU	0	0.006	-0.002	9.664	0.050	0.050	0.000	0.000	0.000	0.000
97	A	107	ALA	0	0.006	0.004	12.226	0.023	0.023	0.000	0.000	0.000	0.000
98	A	108	GLN	0	-0.007	-0.008	5.620	0.125	0.125	0.000	0.000	0.000	0.000
99	A	109	CYS	0	-0.071	-0.027	10.729	0.005	0.005	0.000	0.000	0.000	0.000
100	A	110	VAL	0	0.008	-0.004	13.208	0.003	0.003	0.000	0.000	0.000	0.000
101	A	111	GLU	-1	-0.943	-0.956	13.098	0.373	0.373	0.000	0.000	0.000	0.000
102	A	112	LYS	1	0.949	0.966	11.151	-0.280	-0.280	0.000	0.000	0.000	0.000
103	A	113	GLN	0	0.022	0.001	14.695	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	114	ILE	0	-0.019	-0.002	17.842	-0.014	-0.014	0.000	0.000	0.000	0.000
105	A	115	GLU	-1	-0.968	-0.978	15.629	0.252	0.252	0.000	0.000	0.000	0.000
106	A	116	ASN	0	-0.021	-0.016	16.934	0.002	0.002	0.000	0.000	0.000	0.000
107	A	117	LEU	0	-0.010	0.005	20.206	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	118	GLN	0	0.034	0.000	21.693	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	119	ALA	0	-0.061	-0.027	21.950	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	120	LYS	1	0.871	0.909	23.930	-0.055	-0.055	0.000	0.000	0.000	0.000
111	A	121	GLU	-1	-0.901	-0.950	26.306	0.065	0.065	0.000	0.000	0.000	0.000
112	A	122	ARG	1	0.923	0.966	22.629	-0.127	-0.127	0.000	0.000	0.000	0.000
113	A	123	SER	0	-0.080	-0.024	27.670	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	124	VAL	0	-0.036	-0.027	29.558	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	125	GLY	0	-0.005	0.020	30.701	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	126	LEU	0	-0.046	-0.025	26.881	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	127	SER	0	0.006	0.001	30.838	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	128	THR	0	0.015	-0.028	31.814	0.002	0.002	0.000	0.000	0.000	0.000
119	A	129	GLU	-1	-0.958	-0.975	29.679	0.016	0.016	0.000	0.000	0.000	0.000
120	A	130	GLU	-1	-0.735	-0.846	27.008	0.044	0.044	0.000	0.000	0.000	0.000
121	A	131	LYS	1	0.886	0.958	27.258	-0.056	-0.056	0.000	0.000	0.000	0.000
122	A	132	ARG	1	0.923	0.963	28.936	-0.021	-0.021	0.000	0.000	0.000	0.000
123	A	133	GLU	-1	-0.857	-0.924	23.036	0.043	0.043	0.000	0.000	0.000	0.000
124	A	134	LEU	0	0.008	-0.004	23.293	0.003	0.003	0.000	0.000	0.000	0.000
125	A	135	GLN	0	0.003	-0.022	24.459	0.003	0.003	0.000	0.000	0.000	0.000
126	A	136	ASP	-1	-0.904	-0.944	25.513	0.032	0.032	0.000	0.000	0.000	0.000
127	A	137	LEU	0	-0.062	-0.027	19.696	0.000	0.000	0.000	0.000	0.000	0.000
128	A	138	ILE	0	-0.027	-0.010	21.459	0.007	0.007	0.000	0.000	0.000	0.000
129	A	139	LEU	0	-0.080	-0.027	23.278	0.001	0.001	0.000	0.000	0.000	0.000
130	A	140	LYS	1	0.938	0.947	23.908	-0.026	-0.026	0.000	0.000	0.000	0.000
131	A	141	GLY	0	0.056	0.051	19.669	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	142	LEU	0	-0.118	-0.062	17.152	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	143	LYS	1	1.075	1.083	17.750	-0.016	-0.016	0.000	0.000	0.000	0.000
134	A	144	NME	0	-0.064	-0.065	19.964	-0.006	-0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:ACE )