FMO DATABASE

FMODB ID: 59K5Z

Calculation Name: 1IC2-A-Xray309

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1IC2

Chain ID: A

ChEMBL ID:

UniProt ID: P04268

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:

Apendix: None

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	80
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-351523.739589
FMO2-HF: Nuclear repulsion	319456.742552
FMO2-HF: Total energy	-32066.997036
FMO2-MP2: Total energy	-32159.383967

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:1:MET )

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

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.
-14.499	-8.733	13.908	-5.653	-14.023	-0.014

Interaction energy analysis for fragmet #1(A:1:MET )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.020 / 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

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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	3	ALA	0	0.079	0.017	2.474	-5.423	-1.737	1.204	-2.343	-2.547	-0.019
4	A	4	ILE	0	0.045	0.018	5.187	1.333	1.518	0.000	-0.011	-0.174	0.000
5	A	5	LYS	1	0.942	0.970	2.108	-2.529	-2.458	5.458	-1.312	-4.217	0.009
6	A	6	LYS	1	0.908	0.945	2.454	-6.287	-4.608	6.536	-2.878	-5.338	0.002
7	A	7	LYS	1	1.004	1.006	3.759	0.750	-0.303	0.060	1.367	-0.374	-0.001
8	A	8	MET	0	0.002	-0.007	6.597	0.102	0.102	0.000	0.000	0.000	0.000
9	A	9	GLN	0	-0.018	-0.028	2.517	-0.088	1.093	0.650	-0.471	-1.361	-0.005
10	A	10	MET	0	0.021	0.006	6.259	-0.601	-0.584	0.000	-0.005	-0.012	0.000
11	A	11	LEU	0	0.036	0.031	8.765	-0.249	-0.249	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.885	0.955	6.719	-2.238	-2.238	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.046	0.032	9.638	-0.092	-0.092	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.908	-0.959	11.427	0.498	0.498	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.874	0.942	14.268	-0.544	-0.544	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.946	-0.974	13.254	0.601	0.601	0.000	0.000	0.000	0.000
17	A	17	ASN	0	0.055	0.022	14.383	-0.063	-0.063	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.069	-0.032	17.363	-0.054	-0.054	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.025	-0.028	18.390	-0.033	-0.033	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.841	-0.899	19.674	0.292	0.292	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.922	0.952	21.414	-0.277	-0.277	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.065	-0.025	23.670	-0.024	-0.024	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.891	-0.946	22.769	0.272	0.272	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.030	-0.011	25.617	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.010	0.003	27.481	-0.017	-0.017	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.980	-0.996	28.587	0.172	0.172	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.015	-0.012	30.286	-0.013	-0.013	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.856	-0.934	31.368	0.150	0.150	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.859	0.933	33.560	-0.134	-0.134	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.881	0.939	33.357	-0.144	-0.144	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.033	0.029	36.253	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.021	-0.012	37.870	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.894	-0.961	39.377	0.100	0.100	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.871	-0.910	41.018	0.083	0.083	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.934	0.965	42.292	-0.086	-0.086	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.023	-0.024	43.878	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.895	0.954	45.523	-0.075	-0.075	0.000	0.000	0.000	0.000
38	A	38	GLN	0	-0.057	-0.053	46.595	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.005	-0.008	46.913	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.942	-0.965	49.334	0.065	0.065	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.834	-0.907	51.672	0.062	0.062	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-1.003	-1.001	51.301	0.062	0.062	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.019	-0.011	53.054	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.011	0.004	56.118	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.019	-0.010	57.703	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.021	-0.015	58.476	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	47	GLN	0	0.053	0.028	60.330	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.933	0.975	62.238	-0.042	-0.042	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.950	0.966	63.484	-0.045	-0.045	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.002	0.018	64.646	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.968	0.990	66.337	-0.037	-0.037	0.000	0.000	0.000	0.000
52	A	52	GLY	0	-0.107	-0.057	68.163	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.014	-0.020	68.571	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.920	-0.968	69.069	0.034	0.034	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.839	-0.915	72.359	0.032	0.032	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.945	-0.985	73.936	0.030	0.030	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.032	-0.011	74.305	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.874	-0.938	76.440	0.027	0.027	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.847	0.924	77.721	-0.031	-0.031	0.000	0.000	0.000	0.000
60	A	60	TYR	0	-0.033	-0.022	78.929	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.034	-0.008	80.710	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.890	-0.957	82.477	0.023	0.023	0.000	0.000	0.000	0.000
63	A	63	SER	0	0.001	0.010	84.404	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.085	-0.041	84.719	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.937	0.973	84.569	-0.023	-0.023	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.861	-0.923	88.640	0.021	0.021	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.058	-0.038	90.034	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	GLN	0	-0.026	-0.032	88.696	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.882	-0.912	92.704	0.018	0.018	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.868	0.910	93.515	-0.020	-0.020	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.043	-0.032	93.453	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.904	-0.920	96.267	0.017	0.017	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.035	-0.014	98.925	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	74	ALA	0	-0.046	-0.017	99.825	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.955	-0.973	100.832	0.016	0.016	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.953	0.983	102.647	-0.016	-0.016	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.812	0.889	105.318	-0.014	-0.014	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.068	0.042	104.674	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	THR	0	-0.033	-0.005	106.585	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	NME	0	-0.007	-0.010	110.220	0.000	0.000	0.000	0.000	0.000	0.000

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