FMO DATABASE

FMODB ID: M3GQZ

Calculation Name: 4IP1-A-Xray372

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: 2023-06-20

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	120
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1019900.511518
FMO2-HF: Nuclear repulsion	972608.369388
FMO2-HF: Total energy	-47292.14213
FMO2-MP2: Total energy	-47430.230267

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:428:HIS)

Summations of interaction energy for fragment #1(A:428:HIS)

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.
-21.63	-17.957	7.598	-4.693	-6.578	-0.04

Interaction energy analysis for fragmet #1(A:428:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : -0.003

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	430	ASN	0	-0.036	-0.027	1.966	-18.950	-16.860	7.546	-4.115	-5.521	-0.037
4	A	431	PHE	0	0.017	0.005	3.900	2.132	2.493	0.005	-0.056	-0.311	0.000
5	A	432	THR	0	-0.016	-0.003	6.170	-0.522	-0.522	0.000	0.000	0.000	0.000
6	A	433	GLN	0	-0.050	-0.038	8.828	0.325	0.325	0.000	0.000	0.000	0.000
7	A	434	ILE	0	-0.007	0.012	10.810	0.075	0.075	0.000	0.000	0.000	0.000
8	A	435	LYS	1	0.749	0.834	14.509	0.556	0.556	0.000	0.000	0.000	0.000
9	A	436	THR	0	-0.060	-0.073	17.309	0.111	0.111	0.000	0.000	0.000	0.000
10	A	437	VAL	0	0.013	-0.006	19.794	-0.058	-0.058	0.000	0.000	0.000	0.000
11	A	438	ASP	-1	-0.848	-0.926	21.869	-0.543	-0.543	0.000	0.000	0.000	0.000
12	A	439	GLU	-1	-0.756	-0.832	17.285	-0.953	-0.953	0.000	0.000	0.000	0.000
13	A	440	LEU	0	0.000	0.011	16.717	-0.088	-0.088	0.000	0.000	0.000	0.000
14	A	441	ASN	0	-0.041	-0.040	18.820	-0.019	-0.019	0.000	0.000	0.000	0.000
15	A	442	GLN	0	-0.085	-0.048	19.877	0.070	0.070	0.000	0.000	0.000	0.000
16	A	443	ALA	0	0.038	0.013	16.017	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	444	LEU	0	-0.039	-0.020	18.086	-0.039	-0.039	0.000	0.000	0.000	0.000
18	A	445	VAL	0	-0.062	-0.024	20.072	0.044	0.044	0.000	0.000	0.000	0.000
19	A	446	GLU	-1	-0.912	-0.951	17.720	-1.129	-1.129	0.000	0.000	0.000	0.000
20	A	447	ALA	0	-0.038	-0.008	17.182	-0.031	-0.031	0.000	0.000	0.000	0.000
21	A	448	LYS	1	0.943	0.976	18.835	0.594	0.594	0.000	0.000	0.000	0.000
22	A	449	GLY	0	-0.066	-0.037	22.303	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	450	LYS	1	0.803	0.892	15.701	1.252	1.252	0.000	0.000	0.000	0.000
24	A	451	PRO	0	0.002	0.023	16.756	0.022	0.022	0.000	0.000	0.000	0.000
25	A	452	VAL	0	0.000	-0.001	15.102	-0.169	-0.169	0.000	0.000	0.000	0.000
26	A	453	MET	0	-0.012	0.005	9.814	0.211	0.211	0.000	0.000	0.000	0.000
27	A	454	LEU	0	-0.009	-0.004	12.723	-0.232	-0.232	0.000	0.000	0.000	0.000
28	A	455	ASP	-1	-0.832	-0.908	10.150	-0.427	-0.427	0.000	0.000	0.000	0.000
29	A	456	LEU	0	-0.017	-0.011	12.461	-0.114	-0.114	0.000	0.000	0.000	0.000
30	A	457	TYR	0	-0.014	-0.044	9.507	0.182	0.182	0.000	0.000	0.000	0.000
31	A	458	ALA	0	0.042	0.012	13.256	-0.055	-0.055	0.000	0.000	0.000	0.000
32	A	459	ASP	-1	-0.810	-0.859	12.693	0.091	0.091	0.000	0.000	0.000	0.000
33	A	460	TRP	0	-0.027	-0.017	14.375	0.141	0.141	0.000	0.000	0.000	0.000
34	A	461	CYS	0	-0.057	0.001	11.595	0.017	0.017	0.000	0.000	0.000	0.000
35	A	462	VAL	0	0.006	-0.001	14.207	0.074	0.074	0.000	0.000	0.000	0.000
36	A	463	ALA	0	0.074	0.034	14.090	0.127	0.127	0.000	0.000	0.000	0.000
37	A	465	LYS	1	0.834	0.907	8.302	-0.845	-0.845	0.000	0.000	0.000	0.000
38	A	466	GLU	-1	-0.921	-0.962	9.866	1.165	1.165	0.000	0.000	0.000	0.000
39	A	467	PHE	0	0.043	0.015	9.572	0.253	0.253	0.000	0.000	0.000	0.000
40	A	468	GLU	-1	-0.808	-0.895	5.755	0.616	0.616	0.000	0.000	0.000	0.000
41	A	469	LYS	1	0.887	0.960	5.266	-1.203	-1.203	0.000	0.000	0.000	0.000
42	A	470	TYR	0	-0.050	-0.024	7.787	0.558	0.558	0.000	0.000	0.000	0.000
43	A	471	THR	0	0.016	-0.005	7.888	-0.129	-0.129	0.000	0.000	0.000	0.000
44	A	472	PHE	0	0.011	-0.010	4.558	-0.294	-0.220	-0.001	-0.009	-0.063	0.000
45	A	473	SER	0	-0.038	-0.022	3.619	-1.011	-0.499	0.020	-0.250	-0.282	-0.001
46	A	474	ASP	-1	-0.761	-0.875	4.606	1.231	1.243	-0.001	-0.005	-0.006	0.000
47	A	475	PRO	0	-0.036	-0.018	7.161	-0.577	-0.577	0.000	0.000	0.000	0.000
48	A	476	GLN	0	-0.017	-0.008	8.068	-0.478	-0.478	0.000	0.000	0.000	0.000
49	A	477	VAL	0	0.053	0.027	8.333	-0.283	-0.283	0.000	0.000	0.000	0.000
50	A	478	GLN	0	-0.068	-0.048	3.334	-1.802	-1.178	0.029	-0.258	-0.395	-0.002
51	A	479	LYS	1	0.806	0.896	7.661	-0.519	-0.519	0.000	0.000	0.000	0.000
52	A	480	ALA	0	-0.009	0.004	10.858	-0.074	-0.074	0.000	0.000	0.000	0.000
53	A	481	LEU	0	0.019	-0.004	8.868	-0.072	-0.072	0.000	0.000	0.000	0.000
54	A	482	ALA	0	-0.033	0.001	10.460	-0.284	-0.284	0.000	0.000	0.000	0.000
55	A	483	ASP	-1	-0.852	-0.912	11.385	-1.203	-1.203	0.000	0.000	0.000	0.000
56	A	484	THR	0	-0.048	-0.011	12.390	0.172	0.172	0.000	0.000	0.000	0.000
57	A	485	VAL	0	0.001	-0.001	11.744	-0.350	-0.350	0.000	0.000	0.000	0.000
58	A	486	LEU	0	0.017	0.011	7.051	0.220	0.220	0.000	0.000	0.000	0.000
59	A	487	LEU	0	0.017	0.010	9.683	-0.413	-0.413	0.000	0.000	0.000	0.000
60	A	488	LYS	1	0.804	0.896	6.502	1.346	1.346	0.000	0.000	0.000	0.000
61	A	489	ALA	0	0.033	0.025	10.626	-0.053	-0.053	0.000	0.000	0.000	0.000
62	A	490	ASN	0	-0.066	-0.027	12.254	0.175	0.175	0.000	0.000	0.000	0.000
63	A	491	VAL	0	0.036	0.009	13.954	0.005	0.005	0.000	0.000	0.000	0.000
64	A	492	THR	0	-0.028	-0.044	15.430	0.080	0.080	0.000	0.000	0.000	0.000
65	A	493	ALA	0	-0.028	-0.003	18.126	0.058	0.058	0.000	0.000	0.000	0.000
66	A	494	ASN	0	-0.046	-0.018	20.956	0.035	0.035	0.000	0.000	0.000	0.000
67	A	495	ASP	-1	-0.769	-0.862	21.930	-0.359	-0.359	0.000	0.000	0.000	0.000
68	A	496	ALA	0	0.000	-0.023	24.476	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	497	GLN	0	-0.017	-0.012	21.804	-0.019	-0.019	0.000	0.000	0.000	0.000
70	A	498	ASP	-1	-0.730	-0.839	19.478	-0.443	-0.443	0.000	0.000	0.000	0.000
71	A	499	VAL	0	-0.019	-0.011	21.632	0.002	0.002	0.000	0.000	0.000	0.000
72	A	500	ALA	0	-0.037	-0.015	24.969	0.010	0.010	0.000	0.000	0.000	0.000
73	A	501	LEU	0	0.021	0.012	17.623	0.009	0.009	0.000	0.000	0.000	0.000
74	A	502	LEU	0	0.028	0.003	19.605	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	503	LYS	1	0.927	0.966	22.703	0.235	0.235	0.000	0.000	0.000	0.000
76	A	504	HIS	0	-0.033	-0.012	22.822	0.048	0.048	0.000	0.000	0.000	0.000
77	A	505	LEU	0	0.015	0.015	19.232	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	506	ASN	0	-0.042	-0.019	23.415	0.028	0.028	0.000	0.000	0.000	0.000
79	A	507	VAL	0	-0.005	-0.003	19.791	0.015	0.015	0.000	0.000	0.000	0.000
80	A	508	LEU	0	-0.009	-0.012	23.205	0.008	0.008	0.000	0.000	0.000	0.000
81	A	509	GLY	0	0.006	0.007	22.210	0.033	0.033	0.000	0.000	0.000	0.000
82	A	510	LEU	0	-0.037	0.009	16.562	-0.048	-0.048	0.000	0.000	0.000	0.000
83	A	511	PRO	0	0.048	-0.013	14.201	0.054	0.054	0.000	0.000	0.000	0.000
84	A	512	THR	0	-0.048	-0.036	15.928	0.033	0.033	0.000	0.000	0.000	0.000
85	A	513	ILE	0	-0.046	-0.004	12.361	-0.091	-0.091	0.000	0.000	0.000	0.000
86	A	514	LEU	0	-0.002	0.001	15.843	0.081	0.081	0.000	0.000	0.000	0.000
87	A	515	PHE	0	0.027	0.000	14.548	-0.126	-0.126	0.000	0.000	0.000	0.000
88	A	516	PHE	0	0.025	-0.006	17.129	0.073	0.073	0.000	0.000	0.000	0.000
89	A	517	ASP	-1	-0.777	-0.873	19.507	-0.529	-0.529	0.000	0.000	0.000	0.000
90	A	518	GLY	0	0.037	0.032	21.730	-0.038	-0.038	0.000	0.000	0.000	0.000
91	A	519	GLN	0	-0.060	-0.052	22.767	-0.019	-0.019	0.000	0.000	0.000	0.000
92	A	520	GLY	0	0.024	0.027	22.188	0.026	0.026	0.000	0.000	0.000	0.000
93	A	521	GLN	0	-0.081	-0.043	23.271	0.030	0.030	0.000	0.000	0.000	0.000
94	A	522	GLU	-1	-0.743	-0.872	21.112	-0.416	-0.416	0.000	0.000	0.000	0.000
95	A	523	HIS	0	-0.038	-0.020	22.443	0.077	0.077	0.000	0.000	0.000	0.000
96	A	524	PRO	0	0.037	0.012	23.263	0.017	0.017	0.000	0.000	0.000	0.000
97	A	525	GLN	0	-0.030	-0.019	24.387	0.024	0.024	0.000	0.000	0.000	0.000
98	A	526	ALA	0	-0.009	-0.011	20.877	0.038	0.038	0.000	0.000	0.000	0.000
99	A	527	ARG	1	0.746	0.880	19.614	0.299	0.299	0.000	0.000	0.000	0.000
100	A	528	VAL	0	-0.007	0.003	16.205	0.053	0.053	0.000	0.000	0.000	0.000
101	A	529	THR	0	-0.021	-0.016	18.386	-0.039	-0.039	0.000	0.000	0.000	0.000
102	A	530	GLY	0	0.050	0.024	18.304	0.021	0.021	0.000	0.000	0.000	0.000
103	A	531	PHE	0	-0.022	-0.014	11.785	-0.033	-0.033	0.000	0.000	0.000	0.000
104	A	532	MET	0	-0.016	0.012	14.274	-0.064	-0.064	0.000	0.000	0.000	0.000
105	A	533	ASP	-1	-0.757	-0.829	12.991	0.627	0.627	0.000	0.000	0.000	0.000
106	A	534	ALA	0	0.054	0.013	10.872	-0.135	-0.135	0.000	0.000	0.000	0.000
107	A	535	GLU	-1	-0.949	-0.946	12.173	0.427	0.427	0.000	0.000	0.000	0.000
108	A	536	THR	0	-0.050	-0.064	15.833	-0.130	-0.130	0.000	0.000	0.000	0.000
109	A	537	PHE	0	0.014	-0.013	10.770	-0.089	-0.089	0.000	0.000	0.000	0.000
110	A	538	SER	0	-0.015	-0.019	13.350	-0.144	-0.144	0.000	0.000	0.000	0.000
111	A	539	ALA	0	-0.054	-0.025	15.014	-0.080	-0.080	0.000	0.000	0.000	0.000
112	A	540	HIS	0	-0.014	-0.019	16.870	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	541	LEU	0	-0.023	-0.013	12.222	-0.060	-0.060	0.000	0.000	0.000	0.000
114	A	542	ARG	1	0.789	0.871	16.951	-0.063	-0.063	0.000	0.000	0.000	0.000
115	A	543	ASP	-1	-0.837	-0.890	19.420	-0.020	-0.020	0.000	0.000	0.000	0.000
116	A	544	ARG	1	0.843	0.910	20.673	0.105	0.105	0.000	0.000	0.000	0.000
117	A	545	GLN	0	0.003	0.012	15.403	0.034	0.034	0.000	0.000	0.000	0.000
118	A	546	PRO	0	-0.003	0.001	19.590	0.008	0.008	0.000	0.000	0.000	0.000
119	A	547	GLY	0	-0.010	-0.022	20.366	-0.062	-0.062	0.000	0.000	0.000	0.000
120	A	548	LEU	0	-0.026	0.013	17.253	-0.027	-0.027	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:428:HIS)