FMO DATABASE

FMODB ID: Q1ZJY

Calculation Name: 3HLU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HLU

Chain ID: A

ChEMBL ID:

UniProt ID: A5Z863

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	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	73
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-447088.475188
FMO2-HF: Nuclear repulsion	416854.619879
FMO2-HF: Total energy	-30233.855308
FMO2-MP2: Total energy	-30317.277172

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.
-247.295	-245.908	35.938	-18.039	-19.286	0.185

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 : -0.784 / q_NPA : -0.894

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	5	GLN	0	-0.032	-0.018	3.799	2.503	4.200	-0.013	-0.707	-0.977	0.004
4	A	6	THR	0	0.022	0.008	5.917	-4.471	-4.471	0.000	0.000	0.000	0.000
5	A	7	MET	0	0.028	0.023	7.776	0.899	0.899	0.000	0.000	0.000	0.000
6	A	8	VAL	0	-0.053	-0.031	9.858	0.017	0.017	0.000	0.000	0.000	0.000
7	A	9	TYR	0	0.029	0.012	12.735	-1.114	-1.114	0.000	0.000	0.000	0.000
8	A	10	ILE	0	-0.002	0.004	13.834	0.602	0.602	0.000	0.000	0.000	0.000
9	A	11	VAL	0	-0.007	-0.001	17.414	-0.907	-0.907	0.000	0.000	0.000	0.000
10	A	12	SER	0	0.000	-0.048	20.970	0.091	0.091	0.000	0.000	0.000	0.000
11	A	13	ALA	0	0.055	0.025	22.806	-0.228	-0.228	0.000	0.000	0.000	0.000
12	A	14	LYS	1	0.888	0.957	23.879	-11.798	-11.798	0.000	0.000	0.000	0.000
13	A	15	ARG	1	0.914	0.947	21.581	-12.124	-12.124	0.000	0.000	0.000	0.000
14	A	16	LYS	1	0.982	0.996	21.788	-10.984	-10.984	0.000	0.000	0.000	0.000
15	A	17	ILE	0	0.020	0.006	23.012	0.130	0.130	0.000	0.000	0.000	0.000
16	A	18	ILE	0	0.007	0.004	17.592	0.429	0.429	0.000	0.000	0.000	0.000
17	A	19	ALA	0	0.007	-0.008	18.414	0.872	0.872	0.000	0.000	0.000	0.000
18	A	20	ASP	-1	-0.909	-0.954	18.974	13.577	13.577	0.000	0.000	0.000	0.000
19	A	21	ARG	1	0.760	0.822	18.919	-15.315	-15.315	0.000	0.000	0.000	0.000
20	A	22	MET	0	-0.069	-0.030	12.704	0.769	0.769	0.000	0.000	0.000	0.000
21	A	23	LEU	0	-0.004	0.009	15.073	1.034	1.034	0.000	0.000	0.000	0.000
22	A	24	GLN	0	-0.044	-0.027	17.605	-0.190	-0.190	0.000	0.000	0.000	0.000
23	A	25	GLU	-1	-0.805	-0.874	16.950	16.322	16.322	0.000	0.000	0.000	0.000
24	A	26	LEU	0	-0.104	-0.054	11.280	1.792	1.792	0.000	0.000	0.000	0.000
25	A	27	ASP	-1	-0.914	-0.936	12.588	20.415	20.415	0.000	0.000	0.000	0.000
26	A	28	LEU	0	-0.078	-0.040	9.665	1.287	1.287	0.000	0.000	0.000	0.000
27	A	29	GLY	0	0.033	0.017	13.462	-1.590	-1.590	0.000	0.000	0.000	0.000
28	A	30	VAL	0	-0.040	-0.032	14.691	1.293	1.293	0.000	0.000	0.000	0.000
29	A	31	THR	0	-0.018	-0.008	16.888	-1.179	-1.179	0.000	0.000	0.000	0.000
30	A	32	MET	0	-0.007	0.003	19.678	0.724	0.724	0.000	0.000	0.000	0.000
31	A	33	LEU	0	-0.002	0.004	20.410	-0.576	-0.576	0.000	0.000	0.000	0.000
32	A	34	GLN	0	-0.010	-0.011	23.023	0.089	0.089	0.000	0.000	0.000	0.000
33	A	35	ALA	0	-0.033	-0.010	25.262	0.076	0.076	0.000	0.000	0.000	0.000
34	A	36	VAL	0	-0.003	-0.004	26.454	-0.438	-0.438	0.000	0.000	0.000	0.000
35	A	37	GLY	0	0.015	0.013	29.198	0.152	0.152	0.000	0.000	0.000	0.000
36	A	38	ALA	0	-0.015	-0.017	31.274	-0.154	-0.154	0.000	0.000	0.000	0.000
37	A	39	TYR	0	-0.005	-0.001	34.193	-0.235	-0.235	0.000	0.000	0.000	0.000
38	A	40	LYS	1	1.001	0.980	34.540	-8.075	-8.075	0.000	0.000	0.000	0.000
39	A	41	ASN	0	-0.005	-0.001	35.375	0.163	0.163	0.000	0.000	0.000	0.000
40	A	42	ASN	0	-0.060	-0.024	34.454	0.091	0.091	0.000	0.000	0.000	0.000
41	A	43	GLU	-1	-0.858	-0.908	31.199	10.035	10.035	0.000	0.000	0.000	0.000
42	A	44	THR	0	-0.020	-0.017	27.031	0.105	0.105	0.000	0.000	0.000	0.000
43	A	45	GLU	-1	-0.846	-0.907	24.946	12.107	12.107	0.000	0.000	0.000	0.000
44	A	46	VAL	0	-0.049	-0.036	19.668	0.252	0.252	0.000	0.000	0.000	0.000
45	A	47	ILE	0	0.023	0.013	16.960	-0.148	-0.148	0.000	0.000	0.000	0.000
46	A	48	MET	0	0.012	0.012	16.501	0.795	0.795	0.000	0.000	0.000	0.000
47	A	49	CYS	0	-0.028	-0.017	12.240	0.303	0.303	0.000	0.000	0.000	0.000
48	A	50	VAL	0	0.031	0.025	10.684	1.280	1.280	0.000	0.000	0.000	0.000
49	A	51	MET	0	0.025	0.017	7.024	1.006	1.006	0.000	0.000	0.000	0.000
50	A	52	ARG	1	0.917	0.966	2.427	-51.999	-50.354	3.824	-2.088	-3.382	0.019
51	A	53	LYS	1	0.908	0.926	1.929	-103.801	-103.579	18.529	-8.841	-9.910	0.093
52	A	54	ALA	0	0.018	-0.005	1.773	-30.170	-33.101	13.558	-5.997	-4.630	0.064
53	A	55	THR	0	-0.037	-0.023	3.717	-12.812	-12.058	0.040	-0.406	-0.387	0.005
54	A	56	LEU	0	0.062	0.035	5.567	-6.584	-6.584	0.000	0.000	0.000	0.000
55	A	57	VAL	0	-0.034	-0.012	6.850	-5.744	-5.744	0.000	0.000	0.000	0.000
56	A	58	LYS	1	0.931	0.971	6.920	-43.600	-43.600	0.000	0.000	0.000	0.000
57	A	59	VAL	0	0.071	0.034	9.944	-2.611	-2.611	0.000	0.000	0.000	0.000
58	A	60	ARG	1	0.976	0.988	11.308	-26.180	-26.180	0.000	0.000	0.000	0.000
59	A	61	ASN	0	-0.025	-0.023	12.968	-2.526	-2.526	0.000	0.000	0.000	0.000
60	A	62	LEU	0	0.079	0.055	14.497	-1.183	-1.183	0.000	0.000	0.000	0.000
61	A	63	LEU	0	-0.021	-0.014	15.494	-1.074	-1.074	0.000	0.000	0.000	0.000
62	A	64	LYS	1	0.877	0.933	15.804	-21.198	-21.198	0.000	0.000	0.000	0.000
63	A	65	GLU	-1	-0.864	-0.900	19.188	15.002	15.002	0.000	0.000	0.000	0.000
64	A	66	VAL	0	-0.058	-0.025	20.713	-0.754	-0.754	0.000	0.000	0.000	0.000
65	A	67	ASP	-1	-0.815	-0.904	21.477	12.806	12.806	0.000	0.000	0.000	0.000
66	A	68	PRO	0	-0.014	-0.014	21.335	0.754	0.754	0.000	0.000	0.000	0.000
67	A	69	ASP	-1	-0.917	-0.943	22.429	12.747	12.747	0.000	0.000	0.000	0.000
68	A	70	ALA	0	-0.069	-0.017	19.644	0.152	0.152	0.000	0.000	0.000	0.000
69	A	71	PHE	0	-0.033	-0.014	17.991	0.549	0.549	0.000	0.000	0.000	0.000
70	A	72	MET	0	-0.017	-0.018	11.670	0.307	0.307	0.000	0.000	0.000	0.000
71	A	73	ILE	0	-0.028	-0.006	15.554	0.099	0.099	0.000	0.000	0.000	0.000
72	A	74	VAL	0	-0.010	-0.011	8.948	0.804	0.804	0.000	0.000	0.000	0.000
73	A	75	SER	0	-0.001	0.012	11.472	0.037	0.037	0.000	0.000	0.000	0.000

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