FMO DATABASE

FMODB ID: 4389N

Calculation Name: 1IC2-A-Xray372

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: 2023-06-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

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. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	79
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-350856.310869
FMO2-HF: Nuclear repulsion	318808.486037
FMO2-HF: Total energy	-32047.824833
FMO2-MP2: Total energy	-32140.102447

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.
-11.766	-6.729	13.822	-5.097	-13.761	-0.019

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 : -0.038 / q_NPA : -0.026

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	-5.427	-2.489	1.202	-1.868	-2.272	-0.023
4	A	4	ILE	0	0.044	0.018	5.187	1.088	1.273	-0.001	-0.009	-0.174	0.000
5	A	5	LYS	1	0.941	0.970	2.108	-2.257	-2.184	5.442	-1.294	-4.221	0.008
6	A	6	LYS	1	0.911	0.946	2.454	-3.736	-2.044	6.487	-2.829	-5.350	0.002
7	A	7	LYS	1	1.000	1.004	3.759	1.039	-0.021	0.051	1.377	-0.368	-0.001
8	A	8	MET	0	-0.001	-0.008	6.597	0.114	0.114	0.000	0.000	0.000	0.000
9	A	9	GLN	0	-0.016	-0.028	2.527	-0.246	0.947	0.642	-0.470	-1.365	-0.005
10	A	10	MET	0	0.021	0.006	6.259	-0.549	-0.533	-0.001	-0.004	-0.011	0.000
11	A	11	LEU	0	0.039	0.032	8.765	-0.190	-0.190	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.883	0.955	6.717	-1.802	-1.802	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.046	0.033	9.639	-0.077	-0.077	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.907	-0.959	11.427	0.219	0.219	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.872	0.941	14.268	-0.347	-0.347	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.945	-0.975	13.254	0.317	0.317	0.000	0.000	0.000	0.000
17	A	17	ASN	0	0.056	0.022	14.385	-0.041	-0.041	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.070	-0.032	17.364	-0.034	-0.034	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.025	-0.028	18.390	-0.017	-0.017	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.842	-0.900	19.675	0.122	0.122	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.922	0.952	21.415	-0.114	-0.114	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.065	-0.025	23.671	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.890	-0.946	22.769	0.137	0.137	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.030	-0.011	25.617	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.009	0.002	27.482	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.980	-0.996	28.586	0.083	0.083	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.015	-0.012	30.287	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.856	-0.934	31.369	0.054	0.054	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.859	0.933	33.560	-0.058	-0.058	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.882	0.939	33.357	-0.066	-0.066	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.034	0.030	36.254	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.021	-0.012	37.871	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.896	-0.962	39.377	0.042	0.042	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.870	-0.910	41.019	0.033	0.033	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.934	0.964	42.292	-0.029	-0.029	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.022	-0.024	43.868	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.894	0.954	45.524	-0.030	-0.030	0.000	0.000	0.000	0.000
38	A	38	GLN	0	-0.056	-0.053	46.596	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.002	-0.007	46.914	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.945	-0.966	49.334	0.024	0.024	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.834	-0.907	51.673	0.024	0.024	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-1.002	-1.000	51.302	0.020	0.020	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.019	-0.011	53.055	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.012	0.004	56.118	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.018	-0.009	57.704	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.021	-0.015	58.478	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	GLN	0	0.052	0.027	60.331	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.931	0.975	62.239	-0.015	-0.015	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.952	0.967	63.485	-0.014	-0.014	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.001	0.018	64.648	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.968	0.989	66.338	-0.013	-0.013	0.000	0.000	0.000	0.000
52	A	52	GLY	0	-0.109	-0.057	68.164	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.013	-0.019	68.572	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.919	-0.968	69.070	0.010	0.010	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.839	-0.916	72.360	0.010	0.010	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.946	-0.985	73.937	0.010	0.010	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.032	-0.011	74.306	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.873	-0.938	76.441	0.008	0.008	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.847	0.924	77.722	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	60	TYR	0	-0.033	-0.021	78.930	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.033	-0.007	80.711	0.000	0.000	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.891	-0.958	82.478	0.006	0.006	0.000	0.000	0.000	0.000
63	A	63	SER	0	0.002	0.011	84.406	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.086	-0.041	84.720	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.939	0.973	84.569	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.864	-0.924	88.642	0.006	0.006	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.057	-0.038	90.036	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	GLN	0	-0.025	-0.032	88.698	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.881	-0.912	92.705	0.005	0.005	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.868	0.910	93.516	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.043	-0.032	93.454	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.903	-0.920	96.268	0.004	0.004	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.035	-0.014	98.926	0.000	0.000	0.000	0.000	0.000	0.000
74	A	74	ALA	0	-0.045	-0.016	99.827	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.957	-0.974	100.833	0.004	0.004	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.953	0.982	102.649	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.828	0.893	105.320	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.071	0.047	104.677	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	THR	0	-0.053	-0.020	106.586	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)