FMO DATABASE

FMODB ID: 5JQMZ

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:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
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
LigandCharge	DAS=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-362314.631047
FMO2-HF: Nuclear repulsion	336682.216758
FMO2-HF: Total energy	-25632.414289
FMO2-MP2: Total energy	-25707.609117

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.
-11.804	-7.17	11.892	-7.761	-8.768	-0.017

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 : -0.005 / 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

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	0.023	0.009	3.829	-1.799	0.640	-0.014	-1.356	-1.069	0.008
4	C	5	GLU	-1	-0.844	-0.906	6.727	-2.457	-2.457	0.000	0.000	0.000	0.000
5	C	6	GLU	-1	-0.915	-0.944	2.086	-7.308	-6.744	8.216	-4.829	-3.952	-0.033
6	C	7	ARG	1	0.784	0.861	2.119	-6.722	-4.815	3.591	-2.095	-3.404	0.009
7	C	8	VAL	0	0.105	0.081	3.099	1.268	0.835	0.100	0.552	-0.220	-0.001
8	C	9	LYS	1	0.794	0.883	6.880	0.863	0.863	0.000	0.000	0.000	0.000
9	C	10	LYS	1	0.823	0.905	4.066	-0.662	-0.505	-0.001	-0.033	-0.123	0.000
10	C	11	ILE	0	0.033	0.023	5.480	0.038	0.038	0.000	0.000	0.000	0.000
11	C	12	ILE	0	0.004	0.011	8.636	-0.113	-0.113	0.000	0.000	0.000	0.000
12	C	13	GLY	0	-0.060	-0.030	9.603	0.009	0.009	0.000	0.000	0.000	0.000
13	C	14	GLU	-1	-0.894	-0.949	9.272	0.190	0.190	0.000	0.000	0.000	0.000
14	C	15	GLN	0	-0.071	-0.045	10.132	0.034	0.034	0.000	0.000	0.000	0.000
15	C	16	LEU	0	0.009	-0.014	14.266	-0.052	-0.052	0.000	0.000	0.000	0.000
16	C	17	GLY	0	0.007	0.017	17.494	-0.006	-0.006	0.000	0.000	0.000	0.000
17	C	18	VAL	0	-0.032	0.008	15.154	-0.030	-0.030	0.000	0.000	0.000	0.000
18	C	19	LYS	1	0.813	0.907	16.193	0.090	0.090	0.000	0.000	0.000	0.000
19	C	20	GLN	0	0.016	-0.018	12.480	-0.091	-0.091	0.000	0.000	0.000	0.000
20	C	21	GLU	-1	-0.843	-0.905	13.776	-0.244	-0.244	0.000	0.000	0.000	0.000
21	C	22	GLU	-1	-0.885	-0.951	16.005	-0.186	-0.186	0.000	0.000	0.000	0.000
22	C	23	VAL	0	-0.008	0.021	12.504	-0.029	-0.029	0.000	0.000	0.000	0.000
23	C	24	THR	0	0.000	-0.011	13.943	-0.116	-0.116	0.000	0.000	0.000	0.000
24	C	25	ASN	0	0.008	0.009	11.663	-0.053	-0.053	0.000	0.000	0.000	0.000
25	C	26	ASN	0	0.009	-0.009	14.352	-0.044	-0.044	0.000	0.000	0.000	0.000
26	C	27	ALA	0	-0.002	-0.059	18.080	0.046	0.046	0.000	0.000	0.000	0.000
27	C	28	SER	0	0.053	0.066	19.246	-0.005	-0.005	0.000	0.000	0.000	0.000
28	C	29	PHE	0	0.034	0.020	17.679	0.000	0.000	0.000	0.000	0.000	0.000
29	C	30	VAL	0	-0.010	0.002	19.391	0.017	0.017	0.000	0.000	0.000	0.000
30	C	31	GLU	-1	-0.996	-1.016	23.072	-0.141	-0.141	0.000	0.000	0.000	0.000
31	C	32	ASP	-1	-0.960	-0.986	22.247	-0.184	-0.184	0.000	0.000	0.000	0.000
32	C	33	LEU	0	-0.027	-0.003	15.316	0.011	0.011	0.000	0.000	0.000	0.000
33	C	34	GLY	0	0.058	0.048	19.598	0.016	0.016	0.000	0.000	0.000	0.000
34	C	35	ALA	0	0.225	0.164	16.332	0.021	0.021	0.000	0.000	0.000	0.000
35	C	36	DAS	0	-0.367	-0.229	17.963	0.016	0.016	0.000	0.000	0.000	0.000
36	C	37	SER	-1	-0.728	-0.841	28.001	0.048	0.048	0.000	0.000	0.000	0.000
37	C	38	LEU	0	-0.160	-0.129	25.543	-0.003	-0.003	0.000	0.000	0.000	0.000
38	C	39	ASP	-1	-0.887	-0.947	22.107	0.115	0.115	0.000	0.000	0.000	0.000
39	C	40	THR	0	-0.074	-0.060	20.059	0.020	0.020	0.000	0.000	0.000	0.000
40	C	41	VAL	0	-0.039	-0.018	19.716	-0.002	-0.002	0.000	0.000	0.000	0.000
41	C	42	GLU	-1	-0.865	-0.957	19.202	0.255	0.255	0.000	0.000	0.000	0.000
42	C	43	LEU	0	-0.050	-0.006	15.667	0.048	0.048	0.000	0.000	0.000	0.000
43	C	44	VAL	0	-0.006	-0.015	14.645	0.043	0.043	0.000	0.000	0.000	0.000
44	C	45	MET	0	0.002	0.015	15.322	0.034	0.034	0.000	0.000	0.000	0.000
45	C	46	ALA	0	0.028	0.033	13.278	0.061	0.061	0.000	0.000	0.000	0.000
46	C	47	LEU	0	-0.065	-0.042	10.639	0.150	0.150	0.000	0.000	0.000	0.000
47	C	48	GLU	-1	-0.991	-1.002	11.215	0.351	0.351	0.000	0.000	0.000	0.000
48	C	49	GLU	-1	-0.968	-0.973	13.297	0.820	0.820	0.000	0.000	0.000	0.000
49	C	50	GLU	-1	-0.793	-0.881	6.892	3.613	3.613	0.000	0.000	0.000	0.000
50	C	51	PHE	0	-0.074	-0.042	5.814	0.560	0.560	0.000	0.000	0.000	0.000
51	C	52	ASP	-1	-0.941	-0.946	9.662	0.748	0.748	0.000	0.000	0.000	0.000
52	C	53	THR	0	-0.067	-0.032	12.400	-0.145	-0.145	0.000	0.000	0.000	0.000
53	C	64	THR	0	0.014	-0.009	21.373	-0.010	-0.010	0.000	0.000	0.000	0.000
54	C	65	THR	0	-0.017	0.035	19.577	0.015	0.015	0.000	0.000	0.000	0.000
55	C	66	VAL	0	-0.035	-0.026	13.472	0.028	0.028	0.000	0.000	0.000	0.000
56	C	67	GLN	0	-0.023	-0.031	14.460	-0.098	-0.098	0.000	0.000	0.000	0.000
57	C	68	ALA	0	-0.010	-0.021	14.849	-0.082	-0.082	0.000	0.000	0.000	0.000
58	C	69	ALA	0	-0.026	-0.004	10.204	0.029	0.029	0.000	0.000	0.000	0.000
59	C	70	ILE	0	-0.011	-0.016	9.715	-0.255	-0.255	0.000	0.000	0.000	0.000
60	C	71	ASP	-1	-0.928	-0.948	11.877	-0.468	-0.468	0.000	0.000	0.000	0.000
61	C	72	TYR	0	-0.009	-0.021	15.195	-0.005	-0.005	0.000	0.000	0.000	0.000
62	C	73	ILE	0	-0.012	0.002	9.537	0.033	0.033	0.000	0.000	0.000	0.000
63	C	74	ASN	0	0.007	0.013	10.028	-0.245	-0.245	0.000	0.000	0.000	0.000
64	C	75	GLY	0	-0.017	-0.007	11.276	0.025	0.025	0.000	0.000	0.000	0.000
65	C	76	HIS	0	-0.048	-0.016	14.669	0.051	0.051	0.000	0.000	0.000	0.000
66	C	77	GLN	0	-0.009	0.010	10.762	0.085	0.085	0.000	0.000	0.000	0.000

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