FMO DATABASE

FMODB ID: 9GV52

Calculation Name: 1UFI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1UFI

Chain ID: A

ChEMBL ID:

UniProt ID: P07199

Base Structure: X-ray

Registration Date: 2023-06-20

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	48
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-224482.386693
FMO2-HF: Nuclear repulsion	204449.539075
FMO2-HF: Total energy	-20032.847618
FMO2-MP2: Total energy	-20090.227447

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(A:3:HIS)

Summations of interaction energy for fragment #1(A:3:HIS)

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.
-1.56	-0.137	0.004	-0.786	-0.641	0.001

Interaction energy analysis for fragmet #1(A:3:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / q_NPA : -0.011

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

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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	A	5	PRO	0	0.029	0.005	3.477	-2.008	-0.585	0.004	-0.786	-0.641	0.001
4	A	6	VAL	0	-0.005	-0.006	5.842	0.619	0.619	0.000	0.000	0.000	0.000
5	A	7	PRO	0	-0.027	0.009	7.693	-0.132	-0.132	0.000	0.000	0.000	0.000
6	A	8	SER	0	0.027	0.010	11.136	0.056	0.056	0.000	0.000	0.000	0.000
7	A	9	PHE	0	0.041	0.003	14.544	0.040	0.040	0.000	0.000	0.000	0.000
8	A	10	GLY	0	0.035	0.016	16.692	0.026	0.026	0.000	0.000	0.000	0.000
9	A	11	GLU	-1	-0.847	-0.921	13.725	0.119	0.119	0.000	0.000	0.000	0.000
10	A	12	ALA	0	0.004	-0.001	13.343	0.033	0.033	0.000	0.000	0.000	0.000
11	A	13	MET	0	-0.005	0.006	14.578	0.060	0.060	0.000	0.000	0.000	0.000
12	A	14	ALA	0	-0.009	0.006	17.824	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	15	TYR	0	-0.009	-0.025	11.858	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	16	PHE	0	0.022	0.017	16.070	0.027	0.027	0.000	0.000	0.000	0.000
15	A	17	ALA	0	-0.008	-0.002	17.443	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	18	MET	0	-0.059	-0.030	18.013	-0.034	-0.034	0.000	0.000	0.000	0.000
17	A	19	VAL	0	0.038	0.021	15.433	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	20	LYS	1	0.881	0.921	18.562	-0.345	-0.345	0.000	0.000	0.000	0.000
19	A	21	ARG	1	0.933	0.986	22.002	-0.239	-0.239	0.000	0.000	0.000	0.000
20	A	22	TYR	0	0.018	0.006	19.906	-0.034	-0.034	0.000	0.000	0.000	0.000
21	A	23	LEU	0	0.026	0.014	20.138	-0.021	-0.021	0.000	0.000	0.000	0.000
22	A	24	THR	0	-0.087	-0.058	23.242	-0.026	-0.026	0.000	0.000	0.000	0.000
23	A	25	SER	0	-0.075	-0.026	24.919	-0.031	-0.031	0.000	0.000	0.000	0.000
24	A	26	PHE	0	-0.050	-0.016	22.940	-0.022	-0.022	0.000	0.000	0.000	0.000
25	A	27	PRO	0	-0.019	-0.023	27.920	0.000	0.000	0.000	0.000	0.000	0.000
26	A	28	ILE	0	-0.014	0.004	25.681	0.019	0.019	0.000	0.000	0.000	0.000
27	A	29	ASP	-1	-0.831	-0.900	28.967	0.312	0.312	0.000	0.000	0.000	0.000
28	A	30	ASP	-1	-0.821	-0.941	29.484	0.250	0.250	0.000	0.000	0.000	0.000
29	A	31	ARG	1	0.904	0.955	26.859	-0.371	-0.371	0.000	0.000	0.000	0.000
30	A	32	VAL	0	-0.007	-0.013	23.680	0.035	0.035	0.000	0.000	0.000	0.000
31	A	33	GLN	0	0.050	0.020	24.851	0.019	0.019	0.000	0.000	0.000	0.000
32	A	34	SER	0	0.011	0.001	26.270	0.012	0.012	0.000	0.000	0.000	0.000
33	A	35	HIS	0	-0.007	-0.003	21.939	0.013	0.013	0.000	0.000	0.000	0.000
34	A	36	ILE	0	-0.050	-0.017	21.595	0.039	0.039	0.000	0.000	0.000	0.000
35	A	37	LEU	0	-0.010	-0.016	22.185	0.014	0.014	0.000	0.000	0.000	0.000
36	A	38	HIS	0	-0.030	-0.014	23.065	-0.019	-0.019	0.000	0.000	0.000	0.000
37	A	39	LEU	0	0.041	0.027	15.553	0.013	0.013	0.000	0.000	0.000	0.000
38	A	40	GLU	-1	-0.846	-0.899	19.223	0.357	0.357	0.000	0.000	0.000	0.000
39	A	41	HIS	0	0.004	0.004	21.089	-0.024	-0.024	0.000	0.000	0.000	0.000
40	A	42	ASP	-1	-0.884	-0.941	18.861	0.526	0.526	0.000	0.000	0.000	0.000
41	A	43	LEU	0	-0.022	-0.023	14.694	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	44	VAL	0	-0.011	0.011	18.332	-0.028	-0.028	0.000	0.000	0.000	0.000
43	A	45	HIS	0	-0.048	-0.051	21.575	-0.051	-0.051	0.000	0.000	0.000	0.000
44	A	46	VAL	0	-0.040	-0.019	16.826	-0.030	-0.030	0.000	0.000	0.000	0.000
45	A	47	THR	0	-0.014	-0.016	18.213	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	48	ARG	1	0.891	0.956	19.795	-0.263	-0.263	0.000	0.000	0.000	0.000
47	A	49	LYS	1	0.905	0.949	22.863	-0.385	-0.385	0.000	0.000	0.000	0.000
48	A	50	ASN	0	-0.003	0.028	17.786	-0.038	-0.038	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:HIS)