FMO DATABASE

FMODB ID: 82J9Y

Calculation Name: 4IP1-A-Xray322

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4IP1

Chain ID: A

ChEMBL ID:

UniProt ID: P36655

Base Structure: X-ray

Registration Date: 2021-09-07

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	122
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1023534.229442
FMO2-HF: Nuclear repulsion	976071.860768
FMO2-HF: Total energy	-47462.368674
FMO2-MP2: Total energy	-47601.011052

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:427:ACE )

Summations of interaction energy for fragment #1(A:427: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.
-0.0049999999999999	0.988	-0.003	-0.442	-0.548	-0.001

Interaction energy analysis for fragmet #1(A:427:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / q_NPA : -0.014

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	429	LEU	0	0.051	0.043	3.817	0.935	1.797	-0.007	-0.409	-0.446	-0.001
4	A	430	ASN	0	-0.040	-0.026	7.127	-0.185	-0.185	0.000	0.000	0.000	0.000
5	A	431	PHE	0	0.027	0.011	9.424	0.100	0.100	0.000	0.000	0.000	0.000
6	A	432	THR	0	-0.003	-0.001	12.500	0.031	0.031	0.000	0.000	0.000	0.000
7	A	433	GLN	0	-0.048	-0.034	15.556	-0.047	-0.047	0.000	0.000	0.000	0.000
8	A	434	ILE	0	0.001	0.015	17.623	0.028	0.028	0.000	0.000	0.000	0.000
9	A	435	LYS	1	0.797	0.872	21.214	0.142	0.142	0.000	0.000	0.000	0.000
10	A	436	THR	0	-0.017	-0.015	23.736	0.006	0.006	0.000	0.000	0.000	0.000
11	A	437	VAL	0	0.043	0.011	26.501	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	438	ASP	-1	-0.887	-0.957	28.376	-0.088	-0.088	0.000	0.000	0.000	0.000
13	A	439	GLU	-1	-0.842	-0.911	24.259	-0.140	-0.140	0.000	0.000	0.000	0.000
14	A	440	LEU	0	-0.018	0.003	22.945	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	441	ASN	0	0.012	-0.005	25.197	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	442	GLN	0	-0.057	-0.017	26.720	0.006	0.006	0.000	0.000	0.000	0.000
17	A	443	ALA	0	0.036	0.016	22.210	0.004	0.004	0.000	0.000	0.000	0.000
18	A	444	LEU	0	-0.059	-0.028	23.878	0.002	0.002	0.000	0.000	0.000	0.000
19	A	445	VAL	0	-0.070	-0.030	25.776	0.008	0.008	0.000	0.000	0.000	0.000
20	A	446	GLU	-1	-0.927	-0.968	24.284	-0.092	-0.092	0.000	0.000	0.000	0.000
21	A	447	ALA	0	-0.052	-0.009	22.553	0.005	0.005	0.000	0.000	0.000	0.000
22	A	448	LYS	1	0.984	0.992	24.267	0.056	0.056	0.000	0.000	0.000	0.000
23	A	449	GLY	0	-0.093	-0.052	26.628	0.004	0.004	0.000	0.000	0.000	0.000
24	A	450	LYS	1	0.915	0.955	18.925	0.097	0.097	0.000	0.000	0.000	0.000
25	A	451	PRO	0	0.023	0.031	20.170	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	452	VAL	0	-0.006	0.007	19.705	-0.014	-0.014	0.000	0.000	0.000	0.000
27	A	453	MET	0	-0.007	0.009	13.514	0.011	0.011	0.000	0.000	0.000	0.000
28	A	454	LEU	0	-0.039	-0.011	17.653	-0.022	-0.022	0.000	0.000	0.000	0.000
29	A	455	ASP	-1	-0.881	-0.950	14.719	-0.444	-0.444	0.000	0.000	0.000	0.000
30	A	456	LEU	0	-0.027	-0.014	17.225	0.005	0.005	0.000	0.000	0.000	0.000
31	A	457	TYR	0	0.034	0.004	14.349	-0.022	-0.022	0.000	0.000	0.000	0.000
32	A	458	ALA	0	0.008	-0.001	17.799	0.034	0.034	0.000	0.000	0.000	0.000
33	A	459	ASP	-1	-0.863	-0.945	17.369	-0.320	-0.320	0.000	0.000	0.000	0.000
34	A	460	TRP	0	-0.082	-0.043	18.574	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	464	CYS	0	-0.051	-0.005	15.968	0.001	0.001	0.000	0.000	0.000	0.000
36	A	462	VAL	0	0.022	0.003	17.678	-0.036	-0.036	0.000	0.000	0.000	0.000
37	A	463	ALA	0	0.073	0.034	16.645	-0.033	-0.033	0.000	0.000	0.000	0.000
38	A	465	LYS	1	0.941	0.976	12.900	0.396	0.396	0.000	0.000	0.000	0.000
39	A	466	GLU	-1	-0.941	-0.972	11.809	-0.338	-0.338	0.000	0.000	0.000	0.000
40	A	467	PHE	0	0.058	0.021	12.095	-0.033	-0.033	0.000	0.000	0.000	0.000
41	A	468	GLU	-1	-0.941	-0.959	8.675	-0.895	-0.895	0.000	0.000	0.000	0.000
42	A	469	LYS	1	0.894	0.959	7.470	-0.034	-0.034	0.000	0.000	0.000	0.000
43	A	470	TYR	0	-0.051	-0.031	8.269	0.075	0.075	0.000	0.000	0.000	0.000
44	A	471	THR	0	0.011	-0.002	10.476	0.084	0.084	0.000	0.000	0.000	0.000
45	A	472	PHE	0	-0.013	-0.017	8.301	0.041	0.041	0.000	0.000	0.000	0.000
46	A	473	SER	0	-0.042	-0.023	4.961	-0.211	-0.211	0.000	0.000	0.000	0.000
47	A	474	ASP	-1	-0.783	-0.894	5.597	0.348	0.348	0.000	0.000	0.000	0.000
48	A	475	PRO	0	-0.008	-0.017	7.335	-0.033	-0.033	0.000	0.000	0.000	0.000
49	A	476	GLN	0	-0.047	-0.033	8.257	0.012	0.012	0.000	0.000	0.000	0.000
50	A	477	VAL	0	0.031	0.022	10.136	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	478	GLN	0	-0.066	-0.045	3.488	0.368	0.499	0.004	-0.033	-0.102	0.000
52	A	479	LYS	1	0.866	0.931	9.270	-0.185	-0.185	0.000	0.000	0.000	0.000
53	A	480	ALA	0	-0.007	0.011	11.987	0.009	0.009	0.000	0.000	0.000	0.000
54	A	481	LEU	0	-0.008	-0.006	11.446	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	482	ALA	0	-0.022	0.000	12.533	-0.015	-0.015	0.000	0.000	0.000	0.000
56	A	483	ASP	-1	-0.962	-0.971	13.439	-0.037	-0.037	0.000	0.000	0.000	0.000
57	A	484	THR	0	-0.045	-0.030	15.587	0.010	0.010	0.000	0.000	0.000	0.000
58	A	485	VAL	0	-0.037	-0.018	15.617	-0.023	-0.023	0.000	0.000	0.000	0.000
59	A	486	LEU	0	0.010	0.008	11.408	-0.015	-0.015	0.000	0.000	0.000	0.000
60	A	487	LEU	0	0.014	0.003	15.426	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	488	LYS	1	0.939	0.975	11.089	0.672	0.672	0.000	0.000	0.000	0.000
62	A	489	ALA	0	0.037	0.037	16.887	0.022	0.022	0.000	0.000	0.000	0.000
63	A	490	ASN	0	-0.003	0.011	17.789	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	491	VAL	0	0.024	0.001	19.420	0.026	0.026	0.000	0.000	0.000	0.000
65	A	492	THR	0	-0.017	-0.014	19.824	0.012	0.012	0.000	0.000	0.000	0.000
66	A	493	ALA	0	-0.026	-0.010	22.515	0.014	0.014	0.000	0.000	0.000	0.000
67	A	494	ASN	0	-0.019	0.005	25.630	0.010	0.010	0.000	0.000	0.000	0.000
68	A	495	ASP	-1	-0.791	-0.875	27.593	-0.119	-0.119	0.000	0.000	0.000	0.000
69	A	496	ALA	0	0.009	-0.021	29.719	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	497	GLN	0	-0.012	-0.012	28.236	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	498	ASP	-1	-0.745	-0.869	25.085	-0.168	-0.168	0.000	0.000	0.000	0.000
72	A	499	VAL	0	-0.013	-0.004	27.199	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	500	ALA	0	-0.045	-0.026	30.150	0.003	0.003	0.000	0.000	0.000	0.000
74	A	501	LEU	0	0.027	0.014	23.750	0.004	0.004	0.000	0.000	0.000	0.000
75	A	502	LEU	0	0.009	0.001	24.498	0.000	0.000	0.000	0.000	0.000	0.000
76	A	503	LYS	1	0.947	0.973	28.026	0.083	0.083	0.000	0.000	0.000	0.000
77	A	504	HIS	0	-0.045	-0.019	29.149	0.008	0.008	0.000	0.000	0.000	0.000
78	A	505	LEU	0	0.003	0.006	24.712	0.003	0.003	0.000	0.000	0.000	0.000
79	A	506	ASN	0	-0.023	-0.004	28.878	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	507	VAL	0	-0.013	-0.003	24.735	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	508	LEU	0	-0.014	-0.017	27.931	0.003	0.003	0.000	0.000	0.000	0.000
82	A	509	GLY	0	-0.007	0.000	26.339	0.006	0.006	0.000	0.000	0.000	0.000
83	A	510	LEU	0	-0.042	0.029	20.886	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	511	PRO	0	0.051	-0.019	18.114	0.011	0.011	0.000	0.000	0.000	0.000
85	A	512	THR	0	-0.021	-0.040	20.120	0.028	0.028	0.000	0.000	0.000	0.000
86	A	513	ILE	0	-0.036	0.001	16.071	-0.019	-0.019	0.000	0.000	0.000	0.000
87	A	514	LEU	0	-0.018	-0.012	19.901	0.027	0.027	0.000	0.000	0.000	0.000
88	A	515	PHE	0	0.027	-0.001	17.946	-0.020	-0.020	0.000	0.000	0.000	0.000
89	A	516	PHE	0	0.038	-0.008	22.178	0.013	0.013	0.000	0.000	0.000	0.000
90	A	517	ASP	-1	-0.758	-0.861	23.633	-0.084	-0.084	0.000	0.000	0.000	0.000
91	A	518	GLY	0	0.048	0.032	26.040	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	519	GLN	0	-0.100	-0.066	27.014	0.005	0.005	0.000	0.000	0.000	0.000
93	A	520	GLY	0	0.031	0.026	26.984	0.003	0.003	0.000	0.000	0.000	0.000
94	A	521	GLN	0	-0.058	-0.032	28.061	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	522	GLU	-1	-0.753	-0.868	25.893	-0.126	-0.126	0.000	0.000	0.000	0.000
96	A	523	HIS	0	-0.049	-0.039	26.431	0.011	0.011	0.000	0.000	0.000	0.000
97	A	524	PRO	0	0.044	0.030	26.808	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	525	GLN	0	-0.037	-0.022	28.045	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	526	ALA	0	-0.012	-0.023	23.913	0.003	0.003	0.000	0.000	0.000	0.000
100	A	527	ARG	1	0.714	0.849	23.093	0.111	0.111	0.000	0.000	0.000	0.000
101	A	528	VAL	0	-0.006	0.013	19.067	0.009	0.009	0.000	0.000	0.000	0.000
102	A	529	THR	0	-0.008	-0.018	21.869	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	530	GLY	0	0.043	0.031	22.131	0.008	0.008	0.000	0.000	0.000	0.000
104	A	531	PHE	0	-0.014	-0.015	14.172	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	532	MET	0	-0.041	0.001	17.238	0.029	0.029	0.000	0.000	0.000	0.000
106	A	533	ASP	-1	-0.783	-0.856	15.161	-0.182	-0.182	0.000	0.000	0.000	0.000
107	A	534	ALA	0	0.058	0.013	11.999	0.000	0.000	0.000	0.000	0.000	0.000
108	A	535	GLU	-1	-0.943	-0.966	13.791	-0.040	-0.040	0.000	0.000	0.000	0.000
109	A	536	THR	0	-0.037	-0.040	17.061	0.013	0.013	0.000	0.000	0.000	0.000
110	A	537	PHE	0	0.002	-0.022	13.621	0.002	0.002	0.000	0.000	0.000	0.000
111	A	538	SER	0	-0.020	-0.011	14.854	0.009	0.009	0.000	0.000	0.000	0.000
112	A	539	ALA	0	-0.068	-0.033	16.948	0.014	0.014	0.000	0.000	0.000	0.000
113	A	540	HIS	0	0.008	0.012	19.410	0.013	0.013	0.000	0.000	0.000	0.000
114	A	541	LEU	0	-0.020	-0.019	14.840	0.007	0.007	0.000	0.000	0.000	0.000
115	A	542	ARG	1	0.884	0.951	19.481	0.066	0.066	0.000	0.000	0.000	0.000
116	A	543	ASP	-1	-0.913	-0.959	21.614	-0.059	-0.059	0.000	0.000	0.000	0.000
117	A	544	ARG	1	0.850	0.912	23.256	0.096	0.096	0.000	0.000	0.000	0.000
118	A	545	GLN	0	-0.019	0.021	17.821	0.001	0.001	0.000	0.000	0.000	0.000
119	A	546	PRO	0	0.020	0.010	22.505	0.012	0.012	0.000	0.000	0.000	0.000
120	A	547	GLY	0	-0.011	-0.030	23.333	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	548	LEU	0	0.050	0.058	20.351	0.005	0.005	0.000	0.000	0.000	0.000
122	A	549	NME	0	-0.072	-0.038	23.392	0.009	0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:427:ACE )