FMO DATABASE

FMODB ID: 9GJ12

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	OptHSide
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	-1017925.393427
FMO2-HF: Nuclear repulsion	970633.396744
FMO2-HF: Total energy	-47291.996683
FMO2-MP2: Total energy	-47430.10575

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.
-20.667	-15.202	4.637	-3.94	-6.16	-0.027

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 : -0.007 / q_NPA : 0.000

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	-0.045	-0.033	2.225	-18.820	-14.455	4.630	-3.678	-5.317	-0.026
4	A	431	PHE	0	0.032	0.014	3.992	2.148	2.454	0.001	-0.033	-0.275	0.000
5	A	432	THR	0	-0.007	0.000	6.210	-0.594	-0.594	0.000	0.000	0.000	0.000
6	A	433	GLN	0	-0.042	-0.035	8.995	0.332	0.332	0.000	0.000	0.000	0.000
7	A	434	ILE	0	-0.007	0.009	10.992	0.069	0.069	0.000	0.000	0.000	0.000
8	A	435	LYS	1	0.762	0.840	14.602	0.566	0.566	0.000	0.000	0.000	0.000
9	A	436	THR	0	-0.047	-0.058	17.237	0.113	0.113	0.000	0.000	0.000	0.000
10	A	437	VAL	0	0.016	-0.002	19.960	-0.057	-0.057	0.000	0.000	0.000	0.000
11	A	438	ASP	-1	-0.851	-0.934	21.953	-0.525	-0.525	0.000	0.000	0.000	0.000
12	A	439	GLU	-1	-0.772	-0.849	17.448	-0.935	-0.935	0.000	0.000	0.000	0.000
13	A	440	LEU	0	-0.023	-0.001	16.830	-0.099	-0.099	0.000	0.000	0.000	0.000
14	A	441	ASN	0	-0.034	-0.033	18.796	-0.035	-0.035	0.000	0.000	0.000	0.000
15	A	442	GLN	0	-0.085	-0.047	20.382	0.061	0.061	0.000	0.000	0.000	0.000
16	A	443	ALA	0	0.042	0.018	15.976	-0.020	-0.020	0.000	0.000	0.000	0.000
17	A	444	LEU	0	-0.046	-0.023	18.029	-0.036	-0.036	0.000	0.000	0.000	0.000
18	A	445	VAL	0	-0.068	-0.032	19.936	0.026	0.026	0.000	0.000	0.000	0.000
19	A	446	GLU	-1	-0.903	-0.941	18.271	-1.085	-1.085	0.000	0.000	0.000	0.000
20	A	447	ALA	0	-0.052	-0.007	17.249	-0.037	-0.037	0.000	0.000	0.000	0.000
21	A	448	LYS	1	0.978	0.988	19.094	0.588	0.588	0.000	0.000	0.000	0.000
22	A	449	GLY	0	-0.081	-0.044	22.222	-0.021	-0.021	0.000	0.000	0.000	0.000
23	A	450	LYS	1	0.829	0.901	15.609	1.260	1.260	0.000	0.000	0.000	0.000
24	A	451	PRO	0	0.004	0.025	17.086	0.016	0.016	0.000	0.000	0.000	0.000
25	A	452	VAL	0	0.000	-0.003	14.989	-0.172	-0.172	0.000	0.000	0.000	0.000
26	A	453	MET	0	0.001	0.017	9.858	0.220	0.220	0.000	0.000	0.000	0.000
27	A	454	LEU	0	-0.029	-0.008	12.690	-0.242	-0.242	0.000	0.000	0.000	0.000
28	A	455	ASP	-1	-0.832	-0.924	9.659	-0.394	-0.394	0.000	0.000	0.000	0.000
29	A	456	LEU	0	-0.023	-0.012	12.367	-0.123	-0.123	0.000	0.000	0.000	0.000
30	A	457	TYR	0	-0.021	-0.049	9.758	0.201	0.201	0.000	0.000	0.000	0.000
31	A	458	ALA	0	0.030	0.010	12.813	-0.080	-0.080	0.000	0.000	0.000	0.000
32	A	459	ASP	-1	-0.826	-0.897	12.854	0.251	0.251	0.000	0.000	0.000	0.000
33	A	460	TRP	0	-0.078	-0.043	14.501	0.147	0.147	0.000	0.000	0.000	0.000
34	A	461	CYS	0	-0.062	-0.012	11.782	0.057	0.057	0.000	0.000	0.000	0.000
35	A	462	VAL	0	0.014	0.001	14.302	0.086	0.086	0.000	0.000	0.000	0.000
36	A	463	ALA	0	0.075	0.036	14.252	0.136	0.136	0.000	0.000	0.000	0.000
37	A	465	LYS	1	0.855	0.918	8.492	-1.034	-1.034	0.000	0.000	0.000	0.000
38	A	466	GLU	-1	-0.919	-0.964	9.667	1.337	1.337	0.000	0.000	0.000	0.000
39	A	467	PHE	0	0.053	0.020	9.232	0.301	0.301	0.000	0.000	0.000	0.000
40	A	468	GLU	-1	-0.843	-0.906	5.492	0.969	0.969	0.000	0.000	0.000	0.000
41	A	469	LYS	1	0.905	0.965	5.005	-1.529	-1.372	-0.001	-0.005	-0.150	0.000
42	A	470	TYR	0	-0.050	-0.025	7.453	0.535	0.535	0.000	0.000	0.000	0.000
43	A	471	THR	0	0.008	-0.002	8.143	-0.098	-0.098	0.000	0.000	0.000	0.000
44	A	472	PHE	0	-0.023	-0.021	4.655	-0.285	-0.223	-0.001	-0.008	-0.052	0.000
45	A	473	SER	0	-0.034	-0.021	3.870	-0.744	-0.544	0.001	-0.068	-0.133	0.000
46	A	474	ASP	-1	-0.770	-0.887	4.816	1.231	1.229	-0.001	-0.003	0.007	0.000
47	A	475	PRO	0	-0.002	-0.010	7.560	-0.529	-0.529	0.000	0.000	0.000	0.000
48	A	476	GLN	0	-0.019	-0.013	8.502	-0.525	-0.525	0.000	0.000	0.000	0.000
49	A	477	VAL	0	0.020	0.015	8.558	-0.264	-0.264	0.000	0.000	0.000	0.000
50	A	478	GLN	0	-0.054	-0.036	3.467	-1.587	-1.210	0.008	-0.145	-0.240	-0.001
51	A	479	LYS	1	0.823	0.903	8.064	-0.592	-0.592	0.000	0.000	0.000	0.000
52	A	480	ALA	0	-0.014	0.005	11.071	-0.106	-0.106	0.000	0.000	0.000	0.000
53	A	481	LEU	0	0.006	0.000	9.080	-0.046	-0.046	0.000	0.000	0.000	0.000
54	A	482	ALA	0	-0.033	-0.005	10.888	-0.317	-0.317	0.000	0.000	0.000	0.000
55	A	483	ASP	-1	-0.872	-0.926	11.838	-1.262	-1.262	0.000	0.000	0.000	0.000
56	A	484	THR	0	-0.046	-0.016	12.799	0.234	0.234	0.000	0.000	0.000	0.000
57	A	485	VAL	0	-0.013	-0.003	11.937	-0.338	-0.338	0.000	0.000	0.000	0.000
58	A	486	LEU	0	0.014	0.011	7.244	0.226	0.226	0.000	0.000	0.000	0.000
59	A	487	LEU	0	0.015	0.004	9.778	-0.388	-0.388	0.000	0.000	0.000	0.000
60	A	488	LYS	1	0.834	0.922	6.606	1.316	1.316	0.000	0.000	0.000	0.000
61	A	489	ALA	0	0.041	0.037	10.881	-0.069	-0.069	0.000	0.000	0.000	0.000
62	A	490	ASN	0	-0.013	0.014	12.018	0.216	0.216	0.000	0.000	0.000	0.000
63	A	491	VAL	0	0.026	0.003	13.846	0.013	0.013	0.000	0.000	0.000	0.000
64	A	492	THR	0	-0.011	-0.019	15.059	0.115	0.115	0.000	0.000	0.000	0.000
65	A	493	ALA	0	-0.029	-0.007	17.653	0.053	0.053	0.000	0.000	0.000	0.000
66	A	494	ASN	0	-0.034	-0.001	20.535	0.029	0.029	0.000	0.000	0.000	0.000
67	A	495	ASP	-1	-0.788	-0.876	21.683	-0.346	-0.346	0.000	0.000	0.000	0.000
68	A	496	ALA	0	0.009	-0.017	24.184	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	497	GLN	0	0.004	-0.004	21.857	-0.018	-0.018	0.000	0.000	0.000	0.000
70	A	498	ASP	-1	-0.738	-0.848	19.110	-0.434	-0.434	0.000	0.000	0.000	0.000
71	A	499	VAL	0	-0.018	-0.011	21.430	0.003	0.003	0.000	0.000	0.000	0.000
72	A	500	ALA	0	-0.038	-0.019	24.658	0.011	0.011	0.000	0.000	0.000	0.000
73	A	501	LEU	0	0.030	0.017	17.850	0.008	0.008	0.000	0.000	0.000	0.000
74	A	502	LEU	0	0.023	0.004	19.347	0.000	0.000	0.000	0.000	0.000	0.000
75	A	503	LYS	1	0.936	0.966	22.751	0.213	0.213	0.000	0.000	0.000	0.000
76	A	504	HIS	0	-0.034	-0.011	23.134	0.043	0.043	0.000	0.000	0.000	0.000
77	A	505	LEU	0	-0.003	0.007	19.400	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	506	ASN	0	-0.031	-0.012	23.662	0.031	0.031	0.000	0.000	0.000	0.000
79	A	507	VAL	0	-0.011	-0.004	19.769	0.022	0.022	0.000	0.000	0.000	0.000
80	A	508	LEU	0	-0.012	-0.015	23.137	0.010	0.010	0.000	0.000	0.000	0.000
81	A	509	GLY	0	-0.005	0.000	21.935	0.029	0.029	0.000	0.000	0.000	0.000
82	A	510	LEU	0	-0.054	0.015	16.118	-0.042	-0.042	0.000	0.000	0.000	0.000
83	A	511	PRO	0	0.050	-0.016	14.160	0.051	0.051	0.000	0.000	0.000	0.000
84	A	512	THR	0	-0.013	-0.031	15.728	0.016	0.016	0.000	0.000	0.000	0.000
85	A	513	ILE	0	-0.050	-0.006	12.215	-0.087	-0.087	0.000	0.000	0.000	0.000
86	A	514	LEU	0	-0.008	-0.003	15.724	0.075	0.075	0.000	0.000	0.000	0.000
87	A	515	PHE	0	0.032	0.001	14.627	-0.115	-0.115	0.000	0.000	0.000	0.000
88	A	516	PHE	0	0.034	-0.007	17.348	0.068	0.068	0.000	0.000	0.000	0.000
89	A	517	ASP	-1	-0.771	-0.869	19.831	-0.497	-0.497	0.000	0.000	0.000	0.000
90	A	518	GLY	0	0.036	0.025	21.824	-0.047	-0.047	0.000	0.000	0.000	0.000
91	A	519	GLN	0	-0.078	-0.055	23.122	-0.035	-0.035	0.000	0.000	0.000	0.000
92	A	520	GLY	0	0.032	0.027	22.008	0.024	0.024	0.000	0.000	0.000	0.000
93	A	521	GLN	0	-0.058	-0.030	23.095	0.032	0.032	0.000	0.000	0.000	0.000
94	A	522	GLU	-1	-0.741	-0.852	21.345	-0.359	-0.359	0.000	0.000	0.000	0.000
95	A	523	HIS	0	-0.032	-0.021	22.645	0.072	0.072	0.000	0.000	0.000	0.000
96	A	524	PRO	0	0.046	0.027	23.205	0.017	0.017	0.000	0.000	0.000	0.000
97	A	525	GLN	0	-0.051	-0.029	24.351	0.027	0.027	0.000	0.000	0.000	0.000
98	A	526	ALA	0	-0.009	-0.018	20.702	0.037	0.037	0.000	0.000	0.000	0.000
99	A	527	ARG	1	0.709	0.832	19.634	0.261	0.261	0.000	0.000	0.000	0.000
100	A	528	VAL	0	-0.015	0.006	15.731	0.052	0.052	0.000	0.000	0.000	0.000
101	A	529	THR	0	-0.004	-0.014	18.022	-0.026	-0.026	0.000	0.000	0.000	0.000
102	A	530	GLY	0	0.046	0.033	18.688	0.016	0.016	0.000	0.000	0.000	0.000
103	A	531	PHE	0	-0.013	-0.015	11.661	-0.034	-0.034	0.000	0.000	0.000	0.000
104	A	532	MET	0	-0.037	0.002	14.346	-0.072	-0.072	0.000	0.000	0.000	0.000
105	A	533	ASP	-1	-0.790	-0.854	13.248	0.752	0.752	0.000	0.000	0.000	0.000
106	A	534	ALA	0	0.063	0.015	11.127	-0.132	-0.132	0.000	0.000	0.000	0.000
107	A	535	GLU	-1	-0.935	-0.952	12.503	0.481	0.481	0.000	0.000	0.000	0.000
108	A	536	THR	0	-0.046	-0.050	16.087	-0.133	-0.133	0.000	0.000	0.000	0.000
109	A	537	PHE	0	0.017	-0.019	10.763	-0.086	-0.086	0.000	0.000	0.000	0.000
110	A	538	SER	0	-0.032	-0.025	13.868	-0.132	-0.132	0.000	0.000	0.000	0.000
111	A	539	ALA	0	-0.054	-0.031	15.403	-0.086	-0.086	0.000	0.000	0.000	0.000
112	A	540	HIS	0	0.017	0.018	16.843	0.000	0.000	0.000	0.000	0.000	0.000
113	A	541	LEU	0	-0.022	-0.019	12.435	-0.057	-0.057	0.000	0.000	0.000	0.000
114	A	542	ARG	1	0.869	0.949	17.165	-0.141	-0.141	0.000	0.000	0.000	0.000
115	A	543	ASP	-1	-0.917	-0.964	19.876	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	544	ARG	1	0.837	0.906	20.783	0.053	0.053	0.000	0.000	0.000	0.000
117	A	545	GLN	0	-0.001	0.024	15.533	0.033	0.033	0.000	0.000	0.000	0.000
118	A	546	PRO	0	0.009	0.007	19.772	0.013	0.013	0.000	0.000	0.000	0.000
119	A	547	GLY	0	-0.025	-0.030	20.571	-0.062	-0.062	0.000	0.000	0.000	0.000
120	A	548	LEU	0	-0.021	0.013	17.421	-0.020	-0.020	0.000	0.000	0.000	0.000

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