FMO DATABASE

FMODB ID: YVM32

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

Total energy (hartree)

FMO2-HF: Electronic energy	-362077.021391
FMO2-HF: Nuclear repulsion	336444.441905
FMO2-HF: Total energy	-25632.579486
FMO2-MP2: Total energy	-25707.750577

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.
-11.131	-5.819	10.341	-7.216	-8.437	-0.013

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 : -0.007 / q_NPA : -0.008

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	0.021	0.007	3.829	-1.874	0.597	-0.016	-1.365	-1.089	0.008
4	C	5	GLU	-1	-0.849	-0.907	6.713	-2.384	-2.384	0.000	0.000	0.000	0.000
5	C	6	GLU	-1	-0.919	-0.949	2.151	-5.604	-4.397	6.337	-4.153	-3.391	-0.029
6	C	7	ARG	1	0.775	0.860	2.133	-7.166	-5.203	3.914	-2.267	-3.610	0.009
7	C	8	VAL	0	0.102	0.081	3.076	1.311	0.830	0.107	0.600	-0.227	-0.001
8	C	9	LYS	1	0.796	0.877	6.879	0.767	0.767	0.000	0.000	0.000	0.000
9	C	10	LYS	1	0.816	0.905	4.205	-1.005	-0.853	-0.001	-0.031	-0.120	0.000
10	C	11	ILE	0	0.035	0.024	5.530	0.035	0.035	0.000	0.000	0.000	0.000
11	C	12	ILE	0	0.013	0.015	8.573	-0.120	-0.120	0.000	0.000	0.000	0.000
12	C	13	GLY	0	-0.055	-0.033	9.826	0.011	0.011	0.000	0.000	0.000	0.000
13	C	14	GLU	-1	-0.899	-0.950	9.291	0.290	0.290	0.000	0.000	0.000	0.000
14	C	15	GLN	0	-0.062	-0.041	10.066	0.023	0.023	0.000	0.000	0.000	0.000
15	C	16	LEU	0	0.013	-0.012	14.181	-0.053	-0.053	0.000	0.000	0.000	0.000
16	C	17	GLY	0	0.007	0.014	17.424	-0.009	-0.009	0.000	0.000	0.000	0.000
17	C	18	VAL	0	-0.041	0.004	15.126	-0.032	-0.032	0.000	0.000	0.000	0.000
18	C	19	LYS	1	0.812	0.902	16.062	0.045	0.045	0.000	0.000	0.000	0.000
19	C	20	GLN	0	0.022	-0.011	12.510	-0.097	-0.097	0.000	0.000	0.000	0.000
20	C	21	GLU	-1	-0.844	-0.906	13.795	-0.186	-0.186	0.000	0.000	0.000	0.000
21	C	22	GLU	-1	-0.875	-0.944	16.016	-0.153	-0.153	0.000	0.000	0.000	0.000
22	C	23	VAL	0	-0.021	0.021	12.453	-0.033	-0.033	0.000	0.000	0.000	0.000
23	C	24	THR	0	0.002	-0.012	13.967	-0.108	-0.108	0.000	0.000	0.000	0.000
24	C	25	ASN	0	0.001	0.005	11.627	-0.037	-0.037	0.000	0.000	0.000	0.000
25	C	26	ASN	0	0.000	-0.013	14.370	-0.048	-0.048	0.000	0.000	0.000	0.000
26	C	27	ALA	0	0.004	-0.055	18.096	0.045	0.045	0.000	0.000	0.000	0.000
27	C	28	SER	0	0.056	0.076	19.142	-0.004	-0.004	0.000	0.000	0.000	0.000
28	C	29	PHE	0	0.027	0.025	17.728	0.002	0.002	0.000	0.000	0.000	0.000
29	C	30	VAL	0	-0.010	-0.002	19.352	0.019	0.019	0.000	0.000	0.000	0.000
30	C	31	GLU	-1	-0.992	-1.021	23.031	-0.121	-0.121	0.000	0.000	0.000	0.000
31	C	32	ASP	-1	-0.965	-0.984	22.287	-0.163	-0.163	0.000	0.000	0.000	0.000
32	C	33	LEU	0	-0.019	0.005	15.277	0.011	0.011	0.000	0.000	0.000	0.000
33	C	34	GLY	0	0.056	0.045	19.508	0.018	0.018	0.000	0.000	0.000	0.000
34	C	35	ALA	0	0.228	0.171	16.328	0.022	0.022	0.000	0.000	0.000	0.000
35	C	36	DAS	0	-0.405	-0.240	17.893	0.010	0.010	0.000	0.000	0.000	0.000
36	C	37	SER	-1	-0.726	-0.832	27.938	0.055	0.055	0.000	0.000	0.000	0.000
37	C	38	LEU	0	-0.160	-0.126	25.516	-0.004	-0.004	0.000	0.000	0.000	0.000
38	C	39	ASP	-1	-0.864	-0.964	22.047	0.148	0.148	0.000	0.000	0.000	0.000
39	C	40	THR	0	-0.072	-0.052	20.024	0.020	0.020	0.000	0.000	0.000	0.000
40	C	41	VAL	0	-0.043	-0.021	19.708	-0.003	-0.003	0.000	0.000	0.000	0.000
41	C	42	GLU	-1	-0.866	-0.954	19.242	0.245	0.245	0.000	0.000	0.000	0.000
42	C	43	LEU	0	-0.046	-0.006	15.567	0.048	0.048	0.000	0.000	0.000	0.000
43	C	44	VAL	0	-0.009	-0.016	14.649	0.043	0.043	0.000	0.000	0.000	0.000
44	C	45	MET	0	0.005	0.012	15.362	0.033	0.033	0.000	0.000	0.000	0.000
45	C	46	ALA	0	0.026	0.036	13.283	0.058	0.058	0.000	0.000	0.000	0.000
46	C	47	LEU	0	-0.063	-0.043	10.677	0.147	0.147	0.000	0.000	0.000	0.000
47	C	48	GLU	-1	-0.991	-1.006	11.283	0.326	0.326	0.000	0.000	0.000	0.000
48	C	49	GLU	-1	-0.960	-0.971	13.278	0.779	0.779	0.000	0.000	0.000	0.000
49	C	50	GLU	-1	-0.794	-0.878	6.951	3.511	3.511	0.000	0.000	0.000	0.000
50	C	51	PHE	0	-0.080	-0.046	5.817	0.551	0.551	0.000	0.000	0.000	0.000
51	C	52	ASP	-1	-0.933	-0.944	9.634	0.614	0.614	0.000	0.000	0.000	0.000
52	C	53	THR	0	-0.071	-0.029	12.380	-0.145	-0.145	0.000	0.000	0.000	0.000
53	C	64	THR	0	0.008	-0.009	21.384	-0.010	-0.010	0.000	0.000	0.000	0.000
54	C	65	THR	0	-0.010	0.025	19.532	0.017	0.017	0.000	0.000	0.000	0.000
55	C	66	VAL	0	-0.032	-0.024	13.470	0.026	0.026	0.000	0.000	0.000	0.000
56	C	67	GLN	0	-0.024	-0.031	14.452	-0.090	-0.090	0.000	0.000	0.000	0.000
57	C	68	ALA	0	-0.009	-0.021	14.890	-0.082	-0.082	0.000	0.000	0.000	0.000
58	C	69	ALA	0	-0.025	-0.004	10.239	0.024	0.024	0.000	0.000	0.000	0.000
59	C	70	ILE	0	-0.011	-0.017	9.748	-0.244	-0.244	0.000	0.000	0.000	0.000
60	C	71	ASP	-1	-0.930	-0.948	11.933	-0.457	-0.457	0.000	0.000	0.000	0.000
61	C	72	TYR	0	0.003	-0.014	15.179	-0.008	-0.008	0.000	0.000	0.000	0.000
62	C	73	ILE	0	-0.018	-0.004	9.739	0.030	0.030	0.000	0.000	0.000	0.000
63	C	74	ASN	0	0.007	0.013	9.952	-0.278	-0.278	0.000	0.000	0.000	0.000
64	C	75	GLY	0	-0.011	-0.001	11.279	0.021	0.021	0.000	0.000	0.000	0.000
65	C	76	HIS	0	-0.028	0.001	14.688	0.049	0.049	0.000	0.000	0.000	0.000
66	C	77	GLN	0	-0.034	-0.010	11.611	0.033	0.033	0.000	0.000	0.000	0.000

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