FMO DATABASE

FMODB ID: K3M43

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

Total energy (hartree)

FMO2-HF: Electronic energy	-272107.08963
FMO2-HF: Nuclear repulsion	245965.289661
FMO2-HF: Total energy	-26141.799969
FMO2-MP2: Total energy	-26218.579744

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.
14.847	16.712	0.006	-0.769	-1.103	0.004

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 : -0.996 / q_NPA : -1.007

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	-0.890	-0.951	3.666	20.547	22.412	0.006	-0.769	-1.103	0.004
4	D	55	PRO	0	-0.125	-0.070	5.630	0.845	0.845	0.000	0.000	0.000	0.000
5	D	56	THR	0	0.016	0.006	8.659	1.063	1.063	0.000	0.000	0.000	0.000
6	D	57	ILE	0	-0.035	-0.012	11.346	-1.017	-1.017	0.000	0.000	0.000	0.000
7	D	58	GLY	0	0.077	0.040	13.905	0.800	0.800	0.000	0.000	0.000	0.000
8	D	59	ASP	-1	-0.799	-0.916	14.880	13.320	13.320	0.000	0.000	0.000	0.000
9	D	60	LEU	0	-0.010	0.010	17.769	-0.656	-0.656	0.000	0.000	0.000	0.000
10	D	61	ASN	0	-0.064	-0.042	20.440	-1.076	-1.076	0.000	0.000	0.000	0.000
11	D	62	ALA	0	0.026	0.043	20.844	-0.569	-0.569	0.000	0.000	0.000	0.000
12	D	63	PHE	0	0.050	0.007	21.548	-0.519	-0.519	0.000	0.000	0.000	0.000
13	D	64	HIS	1	0.899	0.944	23.395	-12.448	-12.448	0.000	0.000	0.000	0.000
14	D	65	SER	0	0.000	0.011	25.499	-0.432	-0.432	0.000	0.000	0.000	0.000
15	D	66	GLY	0	0.021	0.002	26.503	-0.376	-0.376	0.000	0.000	0.000	0.000
16	D	67	GLU	-1	-0.946	-0.997	26.991	10.355	10.355	0.000	0.000	0.000	0.000
17	D	68	GLU	-1	-0.902	-0.927	29.362	8.696	8.696	0.000	0.000	0.000	0.000
18	D	69	LEU	0	0.014	-0.001	30.100	-0.382	-0.382	0.000	0.000	0.000	0.000
19	D	70	HIS	0	-0.011	0.004	28.293	-0.639	-0.639	0.000	0.000	0.000	0.000
20	D	71	ARG	1	0.876	0.924	33.339	-8.531	-8.531	0.000	0.000	0.000	0.000
21	D	72	GLN	0	-0.088	-0.060	35.080	-0.522	-0.522	0.000	0.000	0.000	0.000
22	D	73	ARG	1	0.943	0.966	34.834	-8.847	-8.847	0.000	0.000	0.000	0.000
23	D	74	SER	0	-0.003	0.016	37.234	-0.274	-0.274	0.000	0.000	0.000	0.000
24	D	75	GLU	-1	-0.795	-0.885	39.132	7.388	7.388	0.000	0.000	0.000	0.000
25	D	76	LEU	0	-0.027	-0.003	41.229	-0.212	-0.212	0.000	0.000	0.000	0.000
26	D	77	ALA	0	-0.001	-0.019	41.693	-0.205	-0.205	0.000	0.000	0.000	0.000
27	D	78	ARG	1	0.895	0.953	40.086	-7.707	-7.707	0.000	0.000	0.000	0.000
28	D	79	ALA	0	0.007	0.010	44.916	-0.181	-0.181	0.000	0.000	0.000	0.000
29	D	80	ASN	0	-0.019	-0.024	45.653	-0.043	-0.043	0.000	0.000	0.000	0.000
30	D	81	TYR	0	0.000	0.003	47.173	-0.161	-0.161	0.000	0.000	0.000	0.000
31	D	82	GLU	-1	-0.817	-0.903	49.019	6.001	6.001	0.000	0.000	0.000	0.000
32	D	83	LYS	1	0.925	0.979	51.096	-6.108	-6.108	0.000	0.000	0.000	0.000
33	D	84	ALA	0	-0.009	-0.008	52.749	-0.113	-0.113	0.000	0.000	0.000	0.000
34	D	85	ARG	1	0.902	0.959	51.593	-6.102	-6.102	0.000	0.000	0.000	0.000
35	D	86	PRO	0	-0.003	-0.018	54.345	-0.049	-0.049	0.000	0.000	0.000	0.000
36	D	87	GLU	-1	-0.881	-0.948	56.873	5.552	5.552	0.000	0.000	0.000	0.000
37	D	88	MET	0	-0.032	-0.012	53.471	-0.019	-0.019	0.000	0.000	0.000	0.000
38	D	89	ILE	0	-0.024	-0.029	56.458	-0.066	-0.066	0.000	0.000	0.000	0.000
39	D	90	ALA	0	0.018	0.031	58.469	-0.095	-0.095	0.000	0.000	0.000	0.000
40	D	91	ASN	0	0.009	-0.005	58.210	-0.144	-0.144	0.000	0.000	0.000	0.000
41	D	92	GLN	0	-0.014	0.011	58.175	-0.067	-0.067	0.000	0.000	0.000	0.000
42	D	93	ARG	1	0.945	0.959	60.495	-5.086	-5.086	0.000	0.000	0.000	0.000
43	D	94	ALA	0	0.016	0.012	63.143	-0.072	-0.072	0.000	0.000	0.000	0.000
44	D	95	VAL	0	0.055	0.028	62.566	-0.069	-0.069	0.000	0.000	0.000	0.000
45	D	96	THR	0	-0.041	-0.028	61.297	-0.038	-0.038	0.000	0.000	0.000	0.000
46	D	97	ALA	0	-0.035	-0.021	63.983	-0.030	-0.030	0.000	0.000	0.000	0.000
47	D	98	HIS	0	-0.025	-0.001	67.351	-0.087	-0.087	0.000	0.000	0.000	0.000
48	D	99	LEU	0	0.020	-0.005	65.789	-0.062	-0.062	0.000	0.000	0.000	0.000
49	D	100	PHE	0	0.032	0.022	68.760	-0.045	-0.045	0.000	0.000	0.000	0.000
50	D	101	ASN	0	-0.019	-0.004	70.514	-0.011	-0.011	0.000	0.000	0.000	0.000
51	D	102	ARG	1	0.912	0.959	71.289	-4.557	-4.557	0.000	0.000	0.000	0.000
52	D	103	TYR	0	-0.100	-0.073	71.254	-0.016	-0.016	0.000	0.000	0.000	0.000
53	D	104	THR	0	0.020	-0.018	73.223	-0.052	-0.052	0.000	0.000	0.000	0.000
54	D	105	GLU	-1	-0.892	-0.942	76.252	4.187	4.187	0.000	0.000	0.000	0.000
55	D	106	ASP	-1	-0.904	-0.946	75.394	4.250	4.250	0.000	0.000	0.000	0.000
56	D	107	GLU	-1	-0.869	-0.892	75.617	4.301	4.301	0.000	0.000	0.000	0.000
57	D	108	GLU	-1	-0.875	-0.922	77.834	3.924	3.924	0.000	0.000	0.000	0.000
58	D	109	ARG	1	0.949	0.984	80.646	-4.005	-4.005	0.000	0.000	0.000	0.000
59	D	110	LYS	1	0.902	0.928	75.319	-4.334	-4.334	0.000	0.000	0.000	0.000
60	D	111	ARG	1	0.837	0.914	78.140	-4.112	-4.112	0.000	0.000	0.000	0.000
61	D	112	VAL	0	-0.053	-0.026	84.405	-0.048	-0.048	0.000	0.000	0.000	0.000
62	D	113	GLU	-1	-1.016	-0.997	84.577	3.822	3.822	0.000	0.000	0.000	0.000
63	D	114	GLN	0	-0.075	-0.029	84.294	-0.020	-0.020	0.000	0.000	0.000	0.000

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