FMO DATABASE

FMODB ID: 6691Z

Calculation Name: 4IN3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4IN3

Chain ID: A

ChEMBL ID:

UniProt ID: Q05029

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	80
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-418793.816973
FMO2-HF: Nuclear repulsion	387468.699427
FMO2-HF: Total energy	-31325.117545
FMO2-MP2: Total energy	-31416.880627

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:-3:ASP)

Summations of interaction energy for fragment #1(A:-3:ASP)

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.
-31.804	-28.298	15.204	-8.958	-9.753	0.088

Interaction energy analysis for fragmet #1(A:-3:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.882 / q_NPA : -0.947

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

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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	-1	GLU	-1	-0.791	-0.902	2.877	43.699	47.291	0.393	-1.739	-2.247	0.010
4	A	0	PHE	0	-0.012	0.002	1.794	-31.333	-32.475	14.720	-6.848	-6.730	0.071
5	A	1	MET	0	-0.058	-0.033	3.546	-17.031	-15.975	0.091	-0.371	-0.776	0.007
6	A	2	SER	0	-0.083	-0.035	5.930	-6.915	-6.915	0.000	0.000	0.000	0.000
7	A	3	SER	0	-0.051	-0.016	6.230	-3.614	-3.614	0.000	0.000	0.000	0.000
8	A	4	VAL	0	-0.005	-0.005	7.860	-3.125	-3.125	0.000	0.000	0.000	0.000
9	A	5	ASP	-1	-0.815	-0.890	11.222	25.855	25.855	0.000	0.000	0.000	0.000
10	A	6	VAL	0	0.006	0.008	12.793	-1.607	-1.607	0.000	0.000	0.000	0.000
11	A	7	LEU	0	0.006	-0.003	16.441	0.203	0.203	0.000	0.000	0.000	0.000
12	A	8	LEU	0	-0.018	-0.012	18.528	-0.495	-0.495	0.000	0.000	0.000	0.000
13	A	9	THR	0	-0.023	-0.011	22.209	-0.058	-0.058	0.000	0.000	0.000	0.000
14	A	10	VAL	0	0.000	0.000	25.046	-0.035	-0.035	0.000	0.000	0.000	0.000
15	A	11	GLY	0	0.031	0.015	27.320	-0.387	-0.387	0.000	0.000	0.000	0.000
16	A	12	LYS	1	0.935	0.953	30.710	-8.996	-8.996	0.000	0.000	0.000	0.000
17	A	13	LEU	0	-0.009	-0.003	29.022	0.280	0.280	0.000	0.000	0.000	0.000
18	A	14	ASP	-1	-0.826	-0.911	32.029	8.937	8.937	0.000	0.000	0.000	0.000
19	A	15	ALA	0	-0.019	-0.003	31.912	0.333	0.333	0.000	0.000	0.000	0.000
20	A	16	SER	0	-0.044	-0.010	31.095	0.370	0.370	0.000	0.000	0.000	0.000
21	A	17	LEU	0	-0.015	-0.002	28.142	0.454	0.454	0.000	0.000	0.000	0.000
22	A	18	ALA	0	0.028	0.007	26.861	-0.392	-0.392	0.000	0.000	0.000	0.000
23	A	19	LEU	0	-0.025	-0.010	27.478	0.245	0.245	0.000	0.000	0.000	0.000
24	A	20	LEU	0	0.003	0.008	22.010	-0.083	-0.083	0.000	0.000	0.000	0.000
25	A	21	THR	0	0.011	-0.003	25.768	-0.261	-0.261	0.000	0.000	0.000	0.000
26	A	22	THR	0	-0.012	-0.030	21.357	0.102	0.102	0.000	0.000	0.000	0.000
27	A	23	GLN	0	-0.007	-0.019	23.917	-0.083	-0.083	0.000	0.000	0.000	0.000
28	A	24	ASP	-1	-0.854	-0.885	22.594	13.611	13.611	0.000	0.000	0.000	0.000
29	A	25	HIS	0	-0.038	-0.022	25.809	-0.364	-0.364	0.000	0.000	0.000	0.000
30	A	26	HIS	0	-0.029	-0.004	23.189	-0.451	-0.451	0.000	0.000	0.000	0.000
31	A	27	VAL	0	-0.034	-0.028	25.903	0.003	0.003	0.000	0.000	0.000	0.000
32	A	28	ILE	0	-0.024	-0.012	21.295	0.044	0.044	0.000	0.000	0.000	0.000
33	A	29	GLU	-1	-0.934	-0.960	25.451	10.287	10.287	0.000	0.000	0.000	0.000
34	A	30	PHE	0	-0.007	-0.015	19.469	0.497	0.497	0.000	0.000	0.000	0.000
35	A	31	PRO	0	0.045	0.008	23.287	-0.446	-0.446	0.000	0.000	0.000	0.000
36	A	32	THR	0	0.007	-0.013	24.773	0.598	0.598	0.000	0.000	0.000	0.000
37	A	33	VAL	0	-0.027	-0.016	25.390	0.199	0.199	0.000	0.000	0.000	0.000
38	A	34	LEU	0	-0.041	-0.014	20.588	0.292	0.292	0.000	0.000	0.000	0.000
39	A	35	LEU	0	-0.032	-0.006	20.984	0.852	0.852	0.000	0.000	0.000	0.000
40	A	36	PRO	0	-0.002	-0.010	20.190	-0.313	-0.313	0.000	0.000	0.000	0.000
41	A	37	GLU	-1	-0.829	-0.909	22.983	12.636	12.636	0.000	0.000	0.000	0.000
42	A	38	ASN	0	-0.077	-0.047	26.042	-0.898	-0.898	0.000	0.000	0.000	0.000
43	A	39	VAL	0	-0.026	0.005	23.555	-0.224	-0.224	0.000	0.000	0.000	0.000
44	A	40	LYS	1	0.855	0.951	26.627	-10.697	-10.697	0.000	0.000	0.000	0.000
45	A	41	ALA	0	0.075	0.032	29.451	0.184	0.184	0.000	0.000	0.000	0.000
46	A	42	GLY	0	-0.016	-0.003	30.900	-0.223	-0.223	0.000	0.000	0.000	0.000
47	A	43	SER	0	-0.059	-0.055	26.803	-0.282	-0.282	0.000	0.000	0.000	0.000
48	A	44	ILE	0	0.005	0.005	22.493	-0.042	-0.042	0.000	0.000	0.000	0.000
49	A	45	ILE	0	0.003	0.011	20.273	0.081	0.081	0.000	0.000	0.000	0.000
50	A	46	LYS	1	0.790	0.866	12.821	-24.497	-24.497	0.000	0.000	0.000	0.000
51	A	47	MET	0	-0.016	-0.007	14.887	0.217	0.217	0.000	0.000	0.000	0.000
52	A	48	GLN	0	0.016	0.014	9.858	-1.351	-1.351	0.000	0.000	0.000	0.000
53	A	49	VAL	0	0.018	0.019	10.021	1.793	1.793	0.000	0.000	0.000	0.000
54	A	50	SER	0	0.036	0.016	5.314	3.634	3.634	0.000	0.000	0.000	0.000
55	A	51	GLN	0	-0.024	-0.012	6.615	-3.481	-3.481	0.000	0.000	0.000	0.000
56	A	52	ASN	0	0.074	0.023	6.943	2.801	2.801	0.000	0.000	0.000	0.000
57	A	53	LEU	0	0.016	0.020	6.546	-4.969	-4.969	0.000	0.000	0.000	0.000
58	A	54	GLU	-1	-0.921	-0.961	8.986	23.557	23.557	0.000	0.000	0.000	0.000
59	A	55	GLU	-1	-0.757	-0.885	10.580	17.590	17.590	0.000	0.000	0.000	0.000
60	A	56	GLU	-1	-0.771	-0.853	11.993	20.748	20.748	0.000	0.000	0.000	0.000
61	A	57	LYS	1	0.829	0.916	10.046	-26.334	-26.334	0.000	0.000	0.000	0.000
62	A	58	LYS	1	0.807	0.897	13.068	-22.714	-22.714	0.000	0.000	0.000	0.000
63	A	59	GLN	0	0.023	-0.004	16.728	-2.057	-2.057	0.000	0.000	0.000	0.000
64	A	60	ARG	1	0.814	0.891	14.660	-19.531	-19.531	0.000	0.000	0.000	0.000
65	A	61	ASN	0	-0.007	-0.010	18.691	-1.115	-1.115	0.000	0.000	0.000	0.000
66	A	62	HIS	0	0.021	0.029	20.675	-0.811	-0.811	0.000	0.000	0.000	0.000
67	A	63	PHE	0	0.055	0.032	22.438	-0.718	-0.718	0.000	0.000	0.000	0.000
68	A	64	LYS	1	0.950	0.966	22.508	-13.475	-13.475	0.000	0.000	0.000	0.000
69	A	65	SER	0	-0.047	-0.025	25.063	-0.547	-0.547	0.000	0.000	0.000	0.000
70	A	66	ILE	0	0.020	0.010	26.704	-0.507	-0.507	0.000	0.000	0.000	0.000
71	A	67	GLN	0	0.008	-0.002	28.212	-0.720	-0.720	0.000	0.000	0.000	0.000
72	A	68	ALA	0	-0.015	0.002	29.566	-0.380	-0.380	0.000	0.000	0.000	0.000
73	A	69	LYS	1	0.812	0.871	31.058	-9.455	-9.455	0.000	0.000	0.000	0.000
74	A	70	ILE	0	-0.033	-0.016	31.864	-0.325	-0.325	0.000	0.000	0.000	0.000
75	A	71	LEU	0	-0.015	-0.012	34.237	-0.278	-0.278	0.000	0.000	0.000	0.000
76	A	72	GLU	-1	-0.837	-0.892	35.209	8.604	8.604	0.000	0.000	0.000	0.000
77	A	73	LYS	1	0.890	0.953	36.057	-8.695	-8.695	0.000	0.000	0.000	0.000
78	A	74	TYR	0	-0.021	-0.011	37.399	-0.121	-0.121	0.000	0.000	0.000	0.000
79	A	75	GLY	0	0.041	0.027	40.501	-0.041	-0.041	0.000	0.000	0.000	0.000
80	A	76	THR	0	-0.033	-0.001	40.517	-0.033	-0.033	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-3:ASP)