FMO DATABASE

FMODB ID: 5382Z

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:

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	79
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-351012.803348
FMO2-HF: Nuclear repulsion	318964.11142
FMO2-HF: Total energy	-32048.691928
FMO2-MP2: Total energy	-32140.950347

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.
-15.52	-9.579	12.031	-5.697	-12.275	-0.009

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 : -0.001

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	0.054	0.017	2.548	-5.009	-1.443	0.889	-2.128	-2.328	-0.015
4	A	4	ILE	0	0.050	0.024	5.204	1.179	1.356	-0.001	-0.009	-0.167	0.000
5	A	5	LYS	1	0.951	0.968	2.443	-2.215	-0.637	1.813	-0.630	-2.760	0.004
6	A	6	LYS	1	0.901	0.937	2.562	-8.568	-9.353	9.119	-2.718	-5.617	0.009
7	A	7	LYS	1	0.993	1.003	3.775	0.210	0.032	0.030	0.448	-0.300	-0.001
8	A	8	MET	0	0.006	-0.006	6.744	0.104	0.104	0.000	0.000	0.000	0.000
9	A	9	GLN	0	-0.017	-0.006	3.063	0.709	2.292	0.181	-0.660	-1.103	-0.006
10	A	10	MET	0	0.016	0.000	6.221	-0.533	-0.533	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.028	0.026	8.885	-0.261	-0.261	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.895	0.951	7.420	-1.957	-1.957	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.052	0.036	9.929	-0.095	-0.095	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.908	-0.959	11.802	0.544	0.544	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.887	0.945	14.460	-0.546	-0.546	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.946	-0.976	13.103	0.678	0.678	0.000	0.000	0.000	0.000
17	A	17	ASN	0	0.045	0.019	14.491	-0.075	-0.075	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.062	-0.029	17.699	-0.057	-0.057	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.032	-0.025	18.536	-0.036	-0.036	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.850	-0.908	19.992	0.318	0.318	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.942	0.960	21.714	-0.304	-0.304	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.060	-0.023	24.020	-0.026	-0.026	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.925	-0.965	23.534	0.271	0.271	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.038	-0.022	25.918	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.015	0.002	27.763	-0.017	-0.017	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.895	-0.938	29.612	0.153	0.153	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.028	-0.012	30.582	-0.013	-0.013	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.851	-0.923	31.452	0.159	0.159	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.761	0.865	33.870	-0.133	-0.133	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.839	0.905	33.064	-0.158	-0.158	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.015	0.020	36.534	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.007	-0.006	38.161	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.801	-0.888	38.906	0.106	0.106	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.865	-0.909	41.302	0.085	0.085	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.847	0.915	42.563	-0.086	-0.086	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.031	-0.037	43.831	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.853	0.925	45.815	-0.075	-0.075	0.000	0.000	0.000	0.000
38	A	38	GLN	0	-0.063	-0.051	46.862	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.013	-0.009	47.200	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.940	-0.967	49.857	0.066	0.066	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.825	-0.897	51.841	0.064	0.064	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.901	-0.944	50.883	0.067	0.067	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.007	-0.004	53.432	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.006	0.004	56.464	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.021	-0.008	57.978	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.022	-0.014	58.794	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	47	GLN	0	0.063	0.030	60.619	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.931	0.973	62.530	-0.043	-0.043	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.953	0.971	63.842	-0.046	-0.046	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.002	0.017	64.926	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.847	0.897	66.631	-0.037	-0.037	0.000	0.000	0.000	0.000
52	A	52	GLY	0	-0.052	-0.022	68.442	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.044	-0.041	68.822	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.902	-0.960	69.484	0.035	0.035	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.769	-0.849	72.649	0.033	0.033	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.878	-0.932	74.105	0.031	0.031	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.026	-0.007	74.728	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.860	-0.932	76.947	0.028	0.028	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.782	0.874	76.839	-0.032	-0.032	0.000	0.000	0.000	0.000
60	A	60	TYR	0	-0.033	-0.017	79.424	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.024	-0.014	81.101	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.811	-0.873	82.763	0.024	0.024	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.014	-0.009	84.482	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.066	-0.032	84.999	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.878	0.913	83.977	-0.025	-0.025	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.793	-0.869	88.930	0.021	0.021	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.058	-0.035	90.263	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	GLN	0	-0.010	-0.020	88.928	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.891	-0.924	92.984	0.019	0.019	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.766	0.841	93.486	-0.021	-0.021	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.043	-0.028	93.584	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.903	-0.923	96.865	0.018	0.018	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.036	-0.013	99.152	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	74	ALA	0	-0.043	-0.020	100.083	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.978	-0.978	101.128	0.017	0.017	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.947	0.973	102.915	-0.017	-0.017	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.846	0.903	105.595	-0.015	-0.015	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.062	0.045	104.926	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	THR	0	-0.050	-0.018	106.841	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)