FMO DATABASE

FMODB ID: K3JM3

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

Total energy (hartree)

FMO2-HF: Electronic energy	-447677.937689
FMO2-HF: Nuclear repulsion	417443.89302
FMO2-HF: Total energy	-30234.044669
FMO2-MP2: Total energy	-30317.476532

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.
-251.546	-253.285	41.964	-19.889	-20.335	0.201

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 : -0.774 / q_NPA : -0.880

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	-0.030	-0.015	3.241	5.407	7.472	0.114	-1.054	-1.124	0.000
4	A	6	THR	0	-0.013	-0.006	5.906	-3.140	-3.140	0.000	0.000	0.000	0.000
5	A	7	MET	0	0.027	0.032	7.967	0.792	0.792	0.000	0.000	0.000	0.000
6	A	8	VAL	0	-0.035	-0.026	9.628	0.703	0.703	0.000	0.000	0.000	0.000
7	A	9	TYR	0	0.035	0.014	12.581	-1.089	-1.089	0.000	0.000	0.000	0.000
8	A	10	ILE	0	-0.007	-0.004	13.874	0.175	0.175	0.000	0.000	0.000	0.000
9	A	11	VAL	0	0.014	0.015	17.238	-0.953	-0.953	0.000	0.000	0.000	0.000
10	A	12	SER	0	-0.013	-0.047	20.820	0.214	0.214	0.000	0.000	0.000	0.000
11	A	13	ALA	0	0.041	0.022	22.667	-0.390	-0.390	0.000	0.000	0.000	0.000
12	A	14	LYS	1	0.873	0.941	23.706	-11.848	-11.848	0.000	0.000	0.000	0.000
13	A	15	ARG	1	0.847	0.907	21.724	-12.153	-12.153	0.000	0.000	0.000	0.000
14	A	16	LYS	1	0.969	0.992	21.548	-10.989	-10.989	0.000	0.000	0.000	0.000
15	A	17	ILE	0	0.027	0.019	22.731	0.252	0.252	0.000	0.000	0.000	0.000
16	A	18	ILE	0	0.012	0.007	17.247	0.416	0.416	0.000	0.000	0.000	0.000
17	A	19	ALA	0	0.024	0.005	18.261	0.843	0.843	0.000	0.000	0.000	0.000
18	A	20	ASP	-1	-0.861	-0.946	19.046	13.259	13.259	0.000	0.000	0.000	0.000
19	A	21	ARG	1	0.742	0.814	18.923	-15.362	-15.362	0.000	0.000	0.000	0.000
20	A	22	MET	0	-0.071	-0.033	12.797	0.624	0.624	0.000	0.000	0.000	0.000
21	A	23	LEU	0	-0.008	0.005	15.316	0.902	0.902	0.000	0.000	0.000	0.000
22	A	24	GLN	0	-0.054	-0.036	17.818	-0.421	-0.421	0.000	0.000	0.000	0.000
23	A	25	GLU	-1	-0.823	-0.879	16.941	16.018	16.018	0.000	0.000	0.000	0.000
24	A	26	LEU	0	-0.111	-0.062	11.223	1.782	1.782	0.000	0.000	0.000	0.000
25	A	27	ASP	-1	-0.896	-0.934	12.476	20.454	20.454	0.000	0.000	0.000	0.000
26	A	28	LEU	0	-0.076	-0.042	10.035	0.948	0.948	0.000	0.000	0.000	0.000
27	A	29	GLY	0	0.043	0.028	13.720	-1.444	-1.444	0.000	0.000	0.000	0.000
28	A	30	VAL	0	-0.022	-0.019	14.761	1.400	1.400	0.000	0.000	0.000	0.000
29	A	31	THR	0	-0.042	-0.029	17.159	-1.028	-1.028	0.000	0.000	0.000	0.000
30	A	32	MET	0	-0.002	0.011	19.929	0.686	0.686	0.000	0.000	0.000	0.000
31	A	33	LEU	0	-0.009	0.001	20.410	-0.580	-0.580	0.000	0.000	0.000	0.000
32	A	34	GLN	0	-0.019	-0.020	23.033	0.158	0.158	0.000	0.000	0.000	0.000
33	A	35	ALA	0	-0.026	-0.014	25.122	0.115	0.115	0.000	0.000	0.000	0.000
34	A	36	VAL	0	-0.010	-0.016	26.474	-0.451	-0.451	0.000	0.000	0.000	0.000
35	A	37	GLY	0	0.026	0.025	29.182	0.121	0.121	0.000	0.000	0.000	0.000
36	A	38	ALA	0	-0.031	-0.026	31.281	-0.172	-0.172	0.000	0.000	0.000	0.000
37	A	39	TYR	0	0.013	0.003	34.097	-0.278	-0.278	0.000	0.000	0.000	0.000
38	A	40	LYS	1	0.985	0.987	34.435	-8.017	-8.017	0.000	0.000	0.000	0.000
39	A	41	ASN	0	0.006	-0.002	35.262	0.146	0.146	0.000	0.000	0.000	0.000
40	A	42	ASN	0	-0.064	-0.018	34.483	0.006	0.006	0.000	0.000	0.000	0.000
41	A	43	GLU	-1	-0.861	-0.913	31.641	9.900	9.900	0.000	0.000	0.000	0.000
42	A	44	THR	0	0.006	-0.006	27.023	0.121	0.121	0.000	0.000	0.000	0.000
43	A	45	GLU	-1	-0.845	-0.908	24.677	11.966	11.966	0.000	0.000	0.000	0.000
44	A	46	VAL	0	-0.028	-0.012	19.352	0.201	0.201	0.000	0.000	0.000	0.000
45	A	47	ILE	0	0.006	0.000	17.076	-0.109	-0.109	0.000	0.000	0.000	0.000
46	A	48	MET	0	-0.005	0.018	16.665	1.116	1.116	0.000	0.000	0.000	0.000
47	A	49	CYS	0	-0.029	-0.025	12.550	0.196	0.196	0.000	0.000	0.000	0.000
48	A	50	VAL	0	0.030	0.022	10.688	0.998	0.998	0.000	0.000	0.000	0.000
49	A	51	MET	0	0.028	0.023	7.102	0.972	0.972	0.000	0.000	0.000	0.000
50	A	52	ARG	1	0.908	0.949	2.297	-50.325	-48.331	3.750	-2.331	-3.412	0.020
51	A	53	LYS	1	0.898	0.929	1.853	-112.194	-114.955	24.001	-10.373	-10.867	0.113
52	A	54	ALA	0	0.043	0.003	1.764	-30.257	-33.957	14.065	-5.798	-4.566	0.064
53	A	55	THR	0	-0.034	-0.010	3.710	-13.490	-12.827	0.034	-0.333	-0.366	0.004
54	A	56	LEU	0	0.064	0.038	5.605	-6.148	-6.148	0.000	0.000	0.000	0.000
55	A	57	VAL	0	-0.027	-0.015	6.727	-5.355	-5.355	0.000	0.000	0.000	0.000
56	A	58	LYS	1	0.865	0.929	6.675	-43.974	-43.974	0.000	0.000	0.000	0.000
57	A	59	VAL	0	0.074	0.036	10.004	-2.632	-2.632	0.000	0.000	0.000	0.000
58	A	60	ARG	1	0.954	0.972	11.179	-26.031	-26.031	0.000	0.000	0.000	0.000
59	A	61	ASN	0	-0.022	-0.017	12.423	-2.707	-2.707	0.000	0.000	0.000	0.000
60	A	62	LEU	0	0.065	0.042	14.370	-1.164	-1.164	0.000	0.000	0.000	0.000
61	A	63	LEU	0	-0.004	-0.010	15.540	-1.052	-1.052	0.000	0.000	0.000	0.000
62	A	64	LYS	1	0.873	0.929	15.768	-21.032	-21.032	0.000	0.000	0.000	0.000
63	A	65	GLU	-1	-0.848	-0.884	19.353	14.732	14.732	0.000	0.000	0.000	0.000
64	A	66	VAL	0	-0.049	-0.018	20.661	-0.680	-0.680	0.000	0.000	0.000	0.000
65	A	67	ASP	-1	-0.798	-0.897	21.553	12.780	12.780	0.000	0.000	0.000	0.000
66	A	68	PRO	0	0.004	0.001	21.457	0.669	0.669	0.000	0.000	0.000	0.000
67	A	69	ASP	-1	-0.904	-0.934	22.023	12.879	12.879	0.000	0.000	0.000	0.000
68	A	70	ALA	0	-0.065	-0.019	19.726	0.038	0.038	0.000	0.000	0.000	0.000
69	A	71	PHE	0	-0.031	-0.017	17.830	0.742	0.742	0.000	0.000	0.000	0.000
70	A	72	MET	0	-0.039	-0.030	11.604	0.342	0.342	0.000	0.000	0.000	0.000
71	A	73	ILE	0	0.008	0.017	15.252	0.502	0.502	0.000	0.000	0.000	0.000
72	A	74	VAL	0	-0.018	-0.015	8.864	0.731	0.731	0.000	0.000	0.000	0.000
73	A	75	SER	0	-0.016	-0.004	11.069	-0.387	-0.387	0.000	0.000	0.000	0.000

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