FMO DATABASE

FMODB ID: 4381N

Calculation Name: 2FO1-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FO1

Chain ID: D

ChEMBL ID:

UniProt ID: Q09260

Base Structure: X-ray

Registration Date: 2023-06-19

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	63
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-272248.16706
FMO2-HF: Nuclear repulsion	246105.636649
FMO2-HF: Total energy	-26142.530412
FMO2-MP2: Total energy	-26219.183055

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(D:52:GLU)

Summations of interaction energy for fragment #1(D:52:GLU)

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.
14.409	16.549	0.012	-0.909	-1.242	0.003

Interaction energy analysis for fragmet #1(D:52:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.964 / q_NPA : -0.993

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	D	54	GLU	-1	-0.908	-0.960	3.592	20.961	23.028	0.013	-0.906	-1.174	0.003
4	D	55	PRO	0	-0.101	-0.060	5.399	0.945	1.018	-0.001	-0.003	-0.068	0.000
5	D	56	THR	0	-0.001	0.004	8.261	0.887	0.887	0.000	0.000	0.000	0.000
6	D	57	ILE	0	-0.044	-0.007	10.782	-0.898	-0.898	0.000	0.000	0.000	0.000
7	D	58	GLY	0	0.074	0.043	13.754	0.223	0.223	0.000	0.000	0.000	0.000
8	D	59	ASP	-1	-0.794	-0.903	14.417	13.492	13.492	0.000	0.000	0.000	0.000
9	D	60	LEU	0	0.020	-0.001	17.786	-0.708	-0.708	0.000	0.000	0.000	0.000
10	D	61	ASN	0	-0.061	-0.026	20.454	-1.155	-1.155	0.000	0.000	0.000	0.000
11	D	62	ALA	0	0.049	0.033	20.754	-0.585	-0.585	0.000	0.000	0.000	0.000
12	D	63	PHE	0	0.003	0.016	21.300	-0.480	-0.480	0.000	0.000	0.000	0.000
13	D	64	HIS	1	0.895	0.926	23.130	-12.590	-12.590	0.000	0.000	0.000	0.000
14	D	65	SER	0	-0.025	-0.014	25.616	-0.502	-0.502	0.000	0.000	0.000	0.000
15	D	66	GLY	0	0.028	0.016	26.284	-0.402	-0.402	0.000	0.000	0.000	0.000
16	D	67	GLU	-1	-0.901	-0.967	26.689	10.628	10.628	0.000	0.000	0.000	0.000
17	D	68	GLU	-1	-0.888	-0.929	29.253	8.645	8.645	0.000	0.000	0.000	0.000
18	D	69	LEU	0	-0.010	-0.007	30.406	-0.420	-0.420	0.000	0.000	0.000	0.000
19	D	70	HIS	0	-0.005	0.003	27.982	-0.662	-0.662	0.000	0.000	0.000	0.000
20	D	71	ARG	1	0.874	0.927	33.086	-8.639	-8.639	0.000	0.000	0.000	0.000
21	D	72	GLN	0	-0.062	-0.053	35.272	-0.524	-0.524	0.000	0.000	0.000	0.000
22	D	73	ARG	1	0.917	0.956	35.003	-8.925	-8.925	0.000	0.000	0.000	0.000
23	D	74	SER	0	0.028	0.029	36.898	-0.343	-0.343	0.000	0.000	0.000	0.000
24	D	75	GLU	-1	-0.784	-0.879	38.811	7.530	7.530	0.000	0.000	0.000	0.000
25	D	76	LEU	0	-0.007	0.012	41.125	-0.226	-0.226	0.000	0.000	0.000	0.000
26	D	77	ALA	0	0.020	0.001	41.441	-0.207	-0.207	0.000	0.000	0.000	0.000
27	D	78	ARG	1	0.831	0.903	39.895	-7.815	-7.815	0.000	0.000	0.000	0.000
28	D	79	ALA	0	0.027	0.020	44.942	-0.180	-0.180	0.000	0.000	0.000	0.000
29	D	80	ASN	0	-0.068	-0.041	45.755	-0.097	-0.097	0.000	0.000	0.000	0.000
30	D	81	TYR	0	0.007	0.006	46.928	-0.165	-0.165	0.000	0.000	0.000	0.000
31	D	82	GLU	-1	-0.825	-0.909	48.734	6.029	6.029	0.000	0.000	0.000	0.000
32	D	83	LYS	1	0.864	0.930	51.028	-6.038	-6.038	0.000	0.000	0.000	0.000
33	D	84	ALA	0	0.017	0.001	51.977	-0.131	-0.131	0.000	0.000	0.000	0.000
34	D	85	ARG	1	0.854	0.941	51.708	-6.173	-6.173	0.000	0.000	0.000	0.000
35	D	86	PRO	0	0.014	-0.002	54.063	-0.067	-0.067	0.000	0.000	0.000	0.000
36	D	87	GLU	-1	-0.818	-0.907	56.208	5.625	5.625	0.000	0.000	0.000	0.000
37	D	88	MET	0	-0.008	0.003	53.311	-0.036	-0.036	0.000	0.000	0.000	0.000
38	D	89	ILE	0	-0.016	-0.020	55.966	-0.057	-0.057	0.000	0.000	0.000	0.000
39	D	90	ALA	0	-0.003	0.011	58.230	-0.087	-0.087	0.000	0.000	0.000	0.000
40	D	91	ASN	0	-0.020	-0.022	58.947	-0.135	-0.135	0.000	0.000	0.000	0.000
41	D	92	GLN	0	0.006	0.020	57.188	-0.123	-0.123	0.000	0.000	0.000	0.000
42	D	93	ARG	1	0.939	0.964	60.078	-5.094	-5.094	0.000	0.000	0.000	0.000
43	D	94	ALA	0	0.022	0.013	63.023	-0.075	-0.075	0.000	0.000	0.000	0.000
44	D	95	VAL	0	0.023	0.014	62.286	-0.073	-0.073	0.000	0.000	0.000	0.000
45	D	96	THR	0	-0.010	-0.024	61.376	-0.047	-0.047	0.000	0.000	0.000	0.000
46	D	97	ALA	0	-0.046	-0.025	64.188	-0.054	-0.054	0.000	0.000	0.000	0.000
47	D	98	HIS	0	0.019	0.016	67.505	-0.086	-0.086	0.000	0.000	0.000	0.000
48	D	99	LEU	0	-0.001	-0.011	65.222	-0.066	-0.066	0.000	0.000	0.000	0.000
49	D	100	PHE	0	0.007	0.020	68.252	-0.042	-0.042	0.000	0.000	0.000	0.000
50	D	101	ASN	0	-0.025	-0.013	70.068	-0.013	-0.013	0.000	0.000	0.000	0.000
51	D	102	ARG	1	0.898	0.949	70.908	-4.552	-4.552	0.000	0.000	0.000	0.000
52	D	103	TYR	0	-0.099	-0.071	70.618	-0.025	-0.025	0.000	0.000	0.000	0.000
53	D	104	THR	0	-0.021	-0.026	72.638	-0.059	-0.059	0.000	0.000	0.000	0.000
54	D	105	GLU	-1	-0.884	-0.950	75.572	4.246	4.246	0.000	0.000	0.000	0.000
55	D	106	ASP	-1	-0.855	-0.922	75.165	4.254	4.254	0.000	0.000	0.000	0.000
56	D	107	GLU	-1	-0.879	-0.908	75.142	4.312	4.312	0.000	0.000	0.000	0.000
57	D	108	GLU	-1	-0.859	-0.922	77.508	3.928	3.928	0.000	0.000	0.000	0.000
58	D	109	ARG	1	0.919	0.966	79.838	-4.012	-4.012	0.000	0.000	0.000	0.000
59	D	110	LYS	1	0.867	0.923	75.114	-4.357	-4.357	0.000	0.000	0.000	0.000
60	D	111	ARG	1	0.810	0.916	77.568	-4.130	-4.130	0.000	0.000	0.000	0.000
61	D	112	VAL	0	-0.002	-0.012	83.962	-0.050	-0.050	0.000	0.000	0.000	0.000
62	D	113	GLU	-1	-0.961	-0.963	84.500	3.837	3.837	0.000	0.000	0.000	0.000
63	D	114	GLN	0	-0.083	-0.038	83.686	-0.028	-0.028	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:52:GLU)