FMO DATABASE

FMODB ID: YV8L2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-406040.169454
FMO2-HF: Nuclear repulsion	377909.564165
FMO2-HF: Total energy	-28130.605289
FMO2-MP2: Total energy	-28207.98459

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.
-4.485	1.41	6.531	-3.125	-9.301	-0.014

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 : 0.011 / q_NPA : -0.015

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	2.475	-0.870	2.204	0.944	-1.460	-2.558	-0.003
4	A	15	CYS	0	-0.048	-0.028	4.550	-0.197	-0.195	-0.002	-0.011	0.011	0.000
5	A	16	PHE	0	0.030	0.015	5.964	0.324	0.324	0.000	0.000	0.000	0.000
6	A	17	LYS	1	0.989	0.988	9.750	0.645	0.645	0.000	0.000	0.000	0.000
7	A	18	VAL	0	0.018	0.015	12.772	0.084	0.084	0.000	0.000	0.000	0.000
8	A	19	LEU	0	0.016	0.013	12.567	-0.091	-0.091	0.000	0.000	0.000	0.000
9	A	20	THR	0	-0.056	-0.025	13.100	0.069	0.069	0.000	0.000	0.000	0.000
10	A	21	THR	0	0.061	0.014	14.921	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	22	LYS	1	0.965	0.989	18.002	0.246	0.246	0.000	0.000	0.000	0.000
12	A	23	GLU	-1	-0.787	-0.873	17.230	-0.197	-0.197	0.000	0.000	0.000	0.000
13	A	24	PRO	0	-0.050	-0.028	13.466	0.026	0.026	0.000	0.000	0.000	0.000
14	A	25	LYS	1	1.029	1.009	16.592	0.148	0.148	0.000	0.000	0.000	0.000
15	A	26	ALA	0	-0.022	0.010	15.136	0.017	0.017	0.000	0.000	0.000	0.000
16	A	27	ASN	0	0.059	0.020	15.783	-0.028	-0.028	0.000	0.000	0.000	0.000
17	A	28	ILE	0	-0.032	-0.023	10.105	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	29	LYS	1	0.854	0.924	9.656	-0.151	-0.151	0.000	0.000	0.000	0.000
19	A	30	ARG	1	0.957	0.977	4.754	-0.632	-0.540	-0.001	-0.002	-0.088	0.000
20	A	31	CYS	0	-0.060	-0.036	6.515	-0.046	-0.046	0.000	0.000	0.000	0.000
21	A	32	TYR	0	0.028	0.020	2.803	-2.888	-1.272	3.953	-1.168	-4.401	-0.011
22	A	33	ASN	0	0.000	0.008	5.453	-0.047	-0.047	0.000	0.000	0.000	0.000
23	A	34	LEU	0	0.015	0.005	2.989	-0.695	-0.238	0.057	-0.097	-0.418	0.000
24	A	35	PRO	0	0.037	0.016	7.076	0.335	0.335	0.000	0.000	0.000	0.000
25	A	36	LYS	1	0.922	0.962	10.130	0.460	0.460	0.000	0.000	0.000	0.000
26	A	37	THR	0	0.029	0.011	10.557	0.099	0.099	0.000	0.000	0.000	0.000
27	A	38	ASN	0	0.046	0.005	13.493	0.016	0.016	0.000	0.000	0.000	0.000
28	A	39	ASN	0	0.000	0.006	13.280	0.075	0.075	0.000	0.000	0.000	0.000
29	A	41	LEU	0	0.024	0.007	11.410	0.091	0.091	0.000	0.000	0.000	0.000
30	A	42	LYS	1	0.982	0.998	10.134	0.344	0.344	0.000	0.000	0.000	0.000
31	A	43	CYS	0	-0.045	-0.008	7.666	-0.080	-0.080	0.000	0.000	0.000	0.000
32	A	44	VAL	0	0.036	0.030	8.602	-0.208	-0.208	0.000	0.000	0.000	0.000
33	A	45	LEU	0	-0.010	-0.005	2.469	-0.178	-0.180	1.413	-0.235	-1.176	0.000
34	A	46	PHE	0	0.030	0.002	6.576	0.138	0.138	0.000	0.000	0.000	0.000
35	A	47	VAL	0	0.017	0.005	4.625	-0.114	-0.046	-0.001	-0.005	-0.062	0.000
36	A	48	ASP	-1	-0.751	-0.879	7.428	-0.067	-0.067	0.000	0.000	0.000	0.000
37	A	49	ALA	0	0.050	0.008	10.971	0.056	0.056	0.000	0.000	0.000	0.000
38	A	50	SER	0	-0.014	-0.002	13.438	0.031	0.031	0.000	0.000	0.000	0.000
39	A	51	ASN	0	-0.025	-0.009	9.591	0.053	0.053	0.000	0.000	0.000	0.000
40	A	52	ARG	1	0.921	0.964	9.465	0.104	0.104	0.000	0.000	0.000	0.000
41	A	53	MET	0	-0.008	0.002	2.895	-0.805	-0.217	0.168	-0.147	-0.609	0.000
42	A	54	LYS	1	0.896	0.958	8.152	0.336	0.336	0.000	0.000	0.000	0.000
43	A	56	ILE	0	-0.025	-0.005	9.409	0.092	0.092	0.000	0.000	0.000	0.000
44	A	57	ASP	-1	-0.772	-0.884	12.272	-0.475	-0.475	0.000	0.000	0.000	0.000
45	A	58	PRO	0	-0.037	-0.029	13.031	0.033	0.033	0.000	0.000	0.000	0.000
46	A	59	ASN	0	-0.047	-0.031	15.331	0.058	0.058	0.000	0.000	0.000	0.000
47	A	60	ALA	0	-0.027	0.000	17.212	0.034	0.034	0.000	0.000	0.000	0.000
48	A	61	SER	0	0.038	0.011	19.079	0.000	0.000	0.000	0.000	0.000	0.000
49	A	62	TRP	0	0.035	0.013	14.658	0.001	0.001	0.000	0.000	0.000	0.000
50	A	63	LEU	0	-0.028	-0.009	13.436	0.007	0.007	0.000	0.000	0.000	0.000
51	A	64	ALA	0	0.052	0.017	17.085	0.004	0.004	0.000	0.000	0.000	0.000
52	A	65	GLU	-1	-0.762	-0.870	19.132	-0.087	-0.087	0.000	0.000	0.000	0.000
53	A	66	ARG	1	0.768	0.866	15.300	0.182	0.182	0.000	0.000	0.000	0.000
54	A	67	LEU	0	-0.008	-0.029	12.439	0.009	0.009	0.000	0.000	0.000	0.000
55	A	68	TYR	0	-0.053	-0.027	16.057	0.022	0.022	0.000	0.000	0.000	0.000
56	A	69	ARG	1	0.874	0.928	18.928	0.130	0.130	0.000	0.000	0.000	0.000
57	A	70	LEU	0	-0.091	-0.046	12.441	0.017	0.017	0.000	0.000	0.000	0.000
58	A	71	LYS	1	1.004	1.001	16.269	0.052	0.052	0.000	0.000	0.000	0.000
59	A	72	GLU	-1	-0.870	-0.916	17.325	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	73	LYS	1	0.874	0.944	17.416	0.024	0.024	0.000	0.000	0.000	0.000
61	A	74	GLY	0	0.027	0.030	17.021	0.021	0.021	0.000	0.000	0.000	0.000
62	A	75	VAL	0	-0.089	-0.042	11.169	0.037	0.037	0.000	0.000	0.000	0.000
63	A	76	THR	0	0.029	0.008	12.102	-0.046	-0.046	0.000	0.000	0.000	0.000
64	A	78	ARG	1	1.005	1.007	5.316	-0.989	-0.989	0.000	0.000	0.000	0.000

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