FMO DATABASE

FMODB ID: VQ6M1

Calculation Name: 2FHS-C-Xray372

Preferred Name: Acyl carrier protein

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2FHS

Chain ID: C

ChEMBL ID: CHEMBL3309006

UniProt ID: P0A6A8

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	66
LigandResidueName
LigandFragmentNumber	0
LigandCharge	DAS=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-362963.616185
FMO2-HF: Nuclear repulsion	337329.217079
FMO2-HF: Total energy	-25634.399106
FMO2-MP2: Total energy	-25709.450603

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(C:2:SER)

Summations of interaction energy for fragment #1(C:2:SER)

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.
-16.001	-8.092	8.668	-7.778	-8.802	-0.029

Interaction energy analysis for fragmet #1(C:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / q_NPA : 0.003

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

Sort

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	C	4	ILE	0	0.030	0.021	3.825	-1.941	0.112	-0.005	-1.179	-0.869	0.005
4	C	5	GLU	-1	-0.827	-0.901	6.312	-2.438	-2.438	0.000	0.000	0.000	0.000
5	C	6	GLU	-1	-0.872	-0.926	2.246	-9.188	-6.079	5.300	-4.489	-3.921	-0.044
6	C	7	ARG	1	0.768	0.869	2.369	-7.394	-4.880	3.312	-2.211	-3.616	0.010
7	C	8	VAL	0	0.086	0.053	3.282	0.881	0.888	0.060	0.159	-0.226	0.000
8	C	9	LYS	1	0.777	0.882	6.978	0.792	0.792	0.000	0.000	0.000	0.000
9	C	10	LYS	1	0.810	0.901	3.724	-0.466	-0.240	0.001	-0.058	-0.170	0.000
10	C	11	ILE	0	0.012	0.018	5.793	0.151	0.151	0.000	0.000	0.000	0.000
11	C	12	ILE	0	0.029	0.017	8.891	-0.104	-0.104	0.000	0.000	0.000	0.000
12	C	13	GLY	0	-0.027	-0.020	9.863	0.000	0.000	0.000	0.000	0.000	0.000
13	C	14	GLU	-1	-0.909	-0.955	8.796	0.190	0.190	0.000	0.000	0.000	0.000
14	C	15	GLN	0	-0.055	-0.031	10.306	0.023	0.023	0.000	0.000	0.000	0.000
15	C	16	LEU	0	-0.018	-0.009	14.422	-0.061	-0.061	0.000	0.000	0.000	0.000
16	C	17	GLY	0	0.066	0.030	17.671	-0.019	-0.019	0.000	0.000	0.000	0.000
17	C	18	VAL	0	-0.038	0.002	15.242	-0.021	-0.021	0.000	0.000	0.000	0.000
18	C	19	LYS	1	0.792	0.881	15.652	0.016	0.016	0.000	0.000	0.000	0.000
19	C	20	GLN	0	0.003	-0.027	12.124	-0.086	-0.086	0.000	0.000	0.000	0.000
20	C	21	GLU	-1	-0.840	-0.895	13.369	-0.162	-0.162	0.000	0.000	0.000	0.000
21	C	22	GLU	-1	-0.873	-0.949	16.116	-0.136	-0.136	0.000	0.000	0.000	0.000
22	C	23	VAL	0	-0.023	0.023	12.638	-0.032	-0.032	0.000	0.000	0.000	0.000
23	C	24	THR	0	-0.004	-0.018	13.783	-0.100	-0.100	0.000	0.000	0.000	0.000
24	C	25	ASN	0	-0.005	-0.011	11.537	-0.061	-0.061	0.000	0.000	0.000	0.000
25	C	26	ASN	0	-0.049	-0.048	14.296	-0.035	-0.035	0.000	0.000	0.000	0.000
26	C	27	ALA	0	0.036	0.030	18.065	0.029	0.029	0.000	0.000	0.000	0.000
27	C	28	SER	0	0.017	0.009	19.403	-0.013	-0.013	0.000	0.000	0.000	0.000
28	C	29	PHE	0	0.048	0.007	18.037	0.004	0.004	0.000	0.000	0.000	0.000
29	C	30	VAL	0	-0.033	-0.013	19.592	0.027	0.027	0.000	0.000	0.000	0.000
30	C	31	GLU	-1	-1.011	-1.017	23.238	-0.125	-0.125	0.000	0.000	0.000	0.000
31	C	32	ASP	-1	-0.975	-0.987	22.116	-0.169	-0.169	0.000	0.000	0.000	0.000
32	C	33	LEU	0	-0.026	-0.007	15.312	0.006	0.006	0.000	0.000	0.000	0.000
33	C	34	GLY	0	-0.012	0.001	19.756	0.021	0.021	0.000	0.000	0.000	0.000
34	C	35	ALA	0	-0.014	0.003	18.247	0.016	0.016	0.000	0.000	0.000	0.000
35	C	36	DAS	-1	-0.827	-0.947	20.068	0.014	0.014	0.000	0.000	0.000	0.000
36	C	37	SER	0	-0.082	-0.018	23.594	0.017	0.017	0.000	0.000	0.000	0.000
37	C	38	LEU	0	-0.013	-0.022	25.727	-0.006	-0.006	0.000	0.000	0.000	0.000
38	C	39	ASP	-1	-0.856	-0.922	21.298	0.126	0.126	0.000	0.000	0.000	0.000
39	C	40	THR	0	-0.014	-0.027	20.202	0.008	0.008	0.000	0.000	0.000	0.000
40	C	41	VAL	0	-0.087	-0.038	20.459	-0.018	-0.018	0.000	0.000	0.000	0.000
41	C	42	GLU	-1	-0.868	-0.948	19.621	0.217	0.217	0.000	0.000	0.000	0.000
42	C	43	LEU	0	-0.044	-0.009	15.542	0.049	0.049	0.000	0.000	0.000	0.000
43	C	44	VAL	0	-0.035	-0.013	15.283	0.022	0.022	0.000	0.000	0.000	0.000
44	C	45	MET	0	0.006	0.007	16.017	0.007	0.007	0.000	0.000	0.000	0.000
45	C	46	ALA	0	0.018	0.015	13.608	0.056	0.056	0.000	0.000	0.000	0.000
46	C	47	LEU	0	-0.057	-0.039	11.186	0.139	0.139	0.000	0.000	0.000	0.000
47	C	48	GLU	-1	-0.981	-0.988	11.580	0.162	0.162	0.000	0.000	0.000	0.000
48	C	49	GLU	-1	-0.963	-0.979	13.136	0.702	0.702	0.000	0.000	0.000	0.000
49	C	50	GLU	-1	-0.821	-0.897	6.786	3.491	3.491	0.000	0.000	0.000	0.000
50	C	51	PHE	0	-0.066	-0.045	5.815	0.322	0.322	0.000	0.000	0.000	0.000
51	C	52	ASP	-1	-0.941	-0.946	10.011	0.354	0.354	0.000	0.000	0.000	0.000
52	C	53	THR	0	-0.064	-0.026	12.198	-0.105	-0.105	0.000	0.000	0.000	0.000
53	C	64	THR	0	0.021	0.012	22.124	-0.008	-0.008	0.000	0.000	0.000	0.000
54	C	65	THR	0	-0.028	-0.017	19.644	-0.009	-0.009	0.000	0.000	0.000	0.000
55	C	66	VAL	0	0.078	0.056	13.996	0.016	0.016	0.000	0.000	0.000	0.000
56	C	67	GLN	0	-0.049	-0.037	14.756	-0.080	-0.080	0.000	0.000	0.000	0.000
57	C	68	ALA	0	0.001	-0.017	15.238	-0.085	-0.085	0.000	0.000	0.000	0.000
58	C	69	ALA	0	0.006	0.001	10.546	0.002	0.002	0.000	0.000	0.000	0.000
59	C	70	ILE	0	-0.043	-0.023	10.181	-0.227	-0.227	0.000	0.000	0.000	0.000
60	C	71	ASP	-1	-0.905	-0.940	12.244	-0.519	-0.519	0.000	0.000	0.000	0.000
61	C	72	TYR	0	-0.008	-0.019	14.526	-0.056	-0.056	0.000	0.000	0.000	0.000
62	C	73	ILE	0	0.008	0.008	9.694	-0.009	-0.009	0.000	0.000	0.000	0.000
63	C	74	ASN	0	-0.012	0.012	10.209	-0.274	-0.274	0.000	0.000	0.000	0.000
64	C	75	GLY	0	-0.027	-0.004	11.434	-0.016	-0.016	0.000	0.000	0.000	0.000
65	C	76	HIS	0	-0.054	-0.017	14.739	0.070	0.070	0.000	0.000	0.000	0.000
66	C	77	GLN	0	-0.048	-0.015	11.770	0.032	0.032	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:2:SER)