FMO DATABASE

FMODB ID: VQL71

Calculation Name: 4HCS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HCS

Chain ID: A

ChEMBL ID:

UniProt ID: F1Q6N2

Base Structure: X-ray

Registration Date: 2023-09-23

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	64
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-406426.006765
FMO2-HF: Nuclear repulsion	378295.247162
FMO2-HF: Total energy	-28130.759603
FMO2-MP2: Total energy	-28208.148183

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:12:PRO)

Summations of interaction energy for fragment #1(A:12:PRO)

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.
-4.159	0.434	9.315	-3.368	-10.541	-0.016

Interaction energy analysis for fragmet #1(A:12:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : -0.012

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	14	VAL	0	-0.020	-0.014	2.517	-0.546	2.037	0.905	-1.222	-2.267	-0.003
4	A	15	CYS	0	-0.045	-0.017	4.628	-0.215	-0.206	-0.002	-0.010	0.003	0.000
5	A	16	PHE	0	0.035	0.014	6.072	0.313	0.313	0.000	0.000	0.000	0.000
6	A	17	LYS	1	0.944	0.960	9.748	0.650	0.650	0.000	0.000	0.000	0.000
7	A	18	VAL	0	0.029	0.026	12.910	0.084	0.084	0.000	0.000	0.000	0.000
8	A	19	LEU	0	0.010	0.000	12.506	-0.101	-0.101	0.000	0.000	0.000	0.000
9	A	20	THR	0	-0.045	-0.018	12.413	0.076	0.076	0.000	0.000	0.000	0.000
10	A	21	THR	0	0.064	0.016	14.917	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	22	LYS	1	0.954	0.989	17.921	0.243	0.243	0.000	0.000	0.000	0.000
12	A	23	GLU	-1	-0.748	-0.840	17.360	-0.172	-0.172	0.000	0.000	0.000	0.000
13	A	24	PRO	0	-0.039	-0.026	13.467	0.026	0.026	0.000	0.000	0.000	0.000
14	A	25	LYS	1	0.988	0.989	16.476	0.146	0.146	0.000	0.000	0.000	0.000
15	A	26	ALA	0	-0.007	0.021	15.157	0.018	0.018	0.000	0.000	0.000	0.000
16	A	27	ASN	0	0.064	0.023	15.684	-0.031	-0.031	0.000	0.000	0.000	0.000
17	A	28	ILE	0	-0.059	-0.031	9.998	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	29	LYS	1	0.865	0.921	9.889	-0.205	-0.205	0.000	0.000	0.000	0.000
19	A	30	ARG	1	0.950	0.970	4.480	-0.814	-0.691	-0.001	-0.007	-0.115	0.000
20	A	31	CYS	0	-0.051	-0.028	6.191	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	32	TYR	0	0.025	0.020	2.734	-3.111	-1.725	5.337	-1.444	-5.279	-0.014
22	A	33	ASN	0	-0.004	-0.002	5.352	0.001	0.025	-0.001	-0.002	-0.020	0.000
23	A	34	LEU	0	0.024	0.011	3.285	-0.477	-0.173	0.016	-0.063	-0.257	0.000
24	A	35	PRO	0	0.038	0.015	7.298	0.330	0.330	0.000	0.000	0.000	0.000
25	A	36	LYS	1	0.910	0.953	10.567	0.461	0.461	0.000	0.000	0.000	0.000
26	A	37	THR	0	0.035	0.014	11.063	0.088	0.088	0.000	0.000	0.000	0.000
27	A	38	ASN	0	0.041	0.007	14.050	0.008	0.008	0.000	0.000	0.000	0.000
28	A	39	ASN	0	0.035	0.019	13.207	0.054	0.054	0.000	0.000	0.000	0.000
29	A	41	LEU	0	0.026	0.010	11.475	0.115	0.115	0.000	0.000	0.000	0.000
30	A	42	LYS	1	0.981	1.001	10.352	0.328	0.328	0.000	0.000	0.000	0.000
31	A	43	CYS	0	-0.058	-0.011	7.765	-0.044	-0.044	0.000	0.000	0.000	0.000
32	A	44	VAL	0	0.042	0.030	8.637	-0.222	-0.222	0.000	0.000	0.000	0.000
33	A	45	LEU	0	0.005	0.003	2.528	0.060	-0.326	1.990	-0.272	-1.332	0.000
34	A	46	PHE	0	0.049	0.011	6.047	0.071	0.071	0.000	0.000	0.000	0.000
35	A	47	VAL	0	0.002	-0.002	4.457	-0.147	-0.066	-0.001	-0.007	-0.074	0.000
36	A	48	ASP	-1	-0.719	-0.848	7.355	-0.020	-0.020	0.000	0.000	0.000	0.000
37	A	49	ALA	0	0.071	0.026	10.881	0.059	0.059	0.000	0.000	0.000	0.000
38	A	50	SER	0	-0.001	0.012	13.501	0.039	0.039	0.000	0.000	0.000	0.000
39	A	51	ASN	0	-0.003	0.001	8.923	0.079	0.079	0.000	0.000	0.000	0.000
40	A	52	ARG	1	0.887	0.935	8.616	0.059	0.059	0.000	0.000	0.000	0.000
41	A	53	MET	0	0.004	0.003	2.487	-0.908	-0.439	1.072	-0.341	-1.200	0.001
42	A	54	LYS	1	0.854	0.928	7.569	0.291	0.291	0.000	0.000	0.000	0.000
43	A	56	ILE	0	-0.026	-0.002	9.228	0.101	0.101	0.000	0.000	0.000	0.000
44	A	57	ASP	-1	-0.777	-0.886	12.221	-0.462	-0.462	0.000	0.000	0.000	0.000
45	A	58	PRO	0	-0.047	-0.034	13.237	0.034	0.034	0.000	0.000	0.000	0.000
46	A	59	ASN	0	-0.036	-0.021	15.514	0.054	0.054	0.000	0.000	0.000	0.000
47	A	60	ALA	0	-0.015	0.002	17.343	0.033	0.033	0.000	0.000	0.000	0.000
48	A	61	SER	0	0.036	0.013	19.265	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	62	TRP	0	0.037	0.007	14.873	0.003	0.003	0.000	0.000	0.000	0.000
50	A	63	LEU	0	-0.039	-0.011	13.423	0.009	0.009	0.000	0.000	0.000	0.000
51	A	64	ALA	0	0.049	0.015	17.063	0.004	0.004	0.000	0.000	0.000	0.000
52	A	65	GLU	-1	-0.749	-0.837	19.152	-0.081	-0.081	0.000	0.000	0.000	0.000
53	A	66	ARG	1	0.790	0.877	15.322	0.161	0.161	0.000	0.000	0.000	0.000
54	A	67	LEU	0	-0.014	-0.029	12.480	0.007	0.007	0.000	0.000	0.000	0.000
55	A	68	TYR	0	-0.040	-0.023	16.190	0.022	0.022	0.000	0.000	0.000	0.000
56	A	69	ARG	1	0.801	0.851	19.067	0.125	0.125	0.000	0.000	0.000	0.000
57	A	70	LEU	0	-0.049	-0.015	12.706	0.017	0.017	0.000	0.000	0.000	0.000
58	A	71	LYS	1	1.007	0.999	16.447	0.056	0.056	0.000	0.000	0.000	0.000
59	A	72	GLU	-1	-0.870	-0.929	17.418	0.001	0.001	0.000	0.000	0.000	0.000
60	A	73	LYS	1	0.810	0.910	17.643	0.021	0.021	0.000	0.000	0.000	0.000
61	A	74	GLY	0	0.034	0.032	16.682	0.022	0.022	0.000	0.000	0.000	0.000
62	A	75	VAL	0	-0.081	-0.029	11.253	0.037	0.037	0.000	0.000	0.000	0.000
63	A	76	THR	0	0.015	-0.001	12.181	-0.052	-0.052	0.000	0.000	0.000	0.000
64	A	78	ARG	1	1.014	1.011	5.382	-0.836	-0.836	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:PRO)