FMO DATABASE

FMODB ID: M31KZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-224588.779334
FMO2-HF: Nuclear repulsion	204554.875911
FMO2-HF: Total energy	-20033.903423
FMO2-MP2: Total energy	-20091.239179

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.
-1.5	-0.078	0.003	-0.773	-0.653	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 : -0.010

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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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	0.020	-0.003	3.486	-1.943	-0.521	0.003	-0.773	-0.653	0.001
4	A	6	VAL	0	-0.008	-0.003	5.812	0.643	0.643	0.000	0.000	0.000	0.000
5	A	7	PRO	0	-0.042	-0.002	7.700	-0.157	-0.157	0.000	0.000	0.000	0.000
6	A	8	SER	0	0.011	-0.032	11.144	0.053	0.053	0.000	0.000	0.000	0.000
7	A	9	PHE	0	0.045	0.006	14.551	0.045	0.045	0.000	0.000	0.000	0.000
8	A	10	GLY	0	0.032	0.013	16.699	0.026	0.026	0.000	0.000	0.000	0.000
9	A	11	GLU	-1	-0.817	-0.872	13.711	0.238	0.238	0.000	0.000	0.000	0.000
10	A	12	ALA	0	-0.001	-0.002	13.423	0.035	0.035	0.000	0.000	0.000	0.000
11	A	13	MET	0	-0.004	0.001	14.588	0.061	0.061	0.000	0.000	0.000	0.000
12	A	14	ALA	0	-0.015	0.004	17.864	-0.012	-0.012	0.000	0.000	0.000	0.000
13	A	15	TYR	0	-0.004	-0.023	11.948	-0.025	-0.025	0.000	0.000	0.000	0.000
14	A	16	PHE	0	0.020	0.015	16.080	0.023	0.023	0.000	0.000	0.000	0.000
15	A	17	ALA	0	-0.007	0.000	17.452	-0.018	-0.018	0.000	0.000	0.000	0.000
16	A	18	MET	0	-0.059	-0.028	18.033	-0.048	-0.048	0.000	0.000	0.000	0.000
17	A	19	VAL	0	0.032	0.014	15.355	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	20	LYS	1	0.842	0.899	18.572	-0.398	-0.398	0.000	0.000	0.000	0.000
19	A	21	ARG	1	0.926	0.984	22.011	-0.281	-0.281	0.000	0.000	0.000	0.000
20	A	22	TYR	0	0.014	0.008	19.429	-0.037	-0.037	0.000	0.000	0.000	0.000
21	A	23	LEU	0	0.016	0.021	20.583	-0.028	-0.028	0.000	0.000	0.000	0.000
22	A	24	THR	0	-0.054	-0.050	23.114	-0.028	-0.028	0.000	0.000	0.000	0.000
23	A	25	SER	0	-0.075	-0.032	24.721	-0.033	-0.033	0.000	0.000	0.000	0.000
24	A	26	PHE	0	-0.059	-0.019	22.593	-0.026	-0.026	0.000	0.000	0.000	0.000
25	A	27	PRO	0	-0.013	-0.018	27.781	0.000	0.000	0.000	0.000	0.000	0.000
26	A	28	ILE	0	-0.025	-0.005	25.943	0.020	0.020	0.000	0.000	0.000	0.000
27	A	29	ASP	-1	-0.789	-0.895	28.739	0.328	0.328	0.000	0.000	0.000	0.000
28	A	30	ASP	-1	-0.853	-0.944	29.484	0.271	0.271	0.000	0.000	0.000	0.000
29	A	31	ARG	1	0.891	0.946	26.702	-0.387	-0.387	0.000	0.000	0.000	0.000
30	A	32	VAL	0	-0.002	-0.012	23.589	0.037	0.037	0.000	0.000	0.000	0.000
31	A	33	GLN	0	0.045	0.030	24.858	0.024	0.024	0.000	0.000	0.000	0.000
32	A	34	SER	0	0.016	0.002	26.277	0.015	0.015	0.000	0.000	0.000	0.000
33	A	35	HIS	0	0.002	0.005	21.913	0.017	0.017	0.000	0.000	0.000	0.000
34	A	36	ILE	0	-0.049	-0.017	21.600	0.046	0.046	0.000	0.000	0.000	0.000
35	A	37	LEU	0	-0.002	-0.009	22.192	0.018	0.018	0.000	0.000	0.000	0.000
36	A	38	HIS	0	-0.031	-0.022	23.004	-0.020	-0.020	0.000	0.000	0.000	0.000
37	A	39	LEU	0	0.028	0.020	15.610	0.014	0.014	0.000	0.000	0.000	0.000
38	A	40	GLU	-1	-0.796	-0.875	19.230	0.411	0.411	0.000	0.000	0.000	0.000
39	A	41	HIS	0	-0.003	0.001	21.097	-0.025	-0.025	0.000	0.000	0.000	0.000
40	A	42	ASP	-1	-0.866	-0.935	18.881	0.553	0.553	0.000	0.000	0.000	0.000
41	A	43	LEU	0	-0.031	-0.017	14.669	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	44	VAL	0	-0.008	0.010	18.338	-0.028	-0.028	0.000	0.000	0.000	0.000
43	A	45	HIS	0	-0.024	-0.031	21.581	-0.061	-0.061	0.000	0.000	0.000	0.000
44	A	46	VAL	0	-0.042	-0.031	17.012	-0.035	-0.035	0.000	0.000	0.000	0.000
45	A	47	THR	0	-0.001	-0.006	18.257	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	48	ARG	1	0.860	0.937	19.799	-0.300	-0.300	0.000	0.000	0.000	0.000
47	A	49	LYS	1	0.894	0.952	22.638	-0.432	-0.432	0.000	0.000	0.000	0.000
48	A	50	ASN	0	-0.005	0.025	17.539	-0.040	-0.040	0.000	0.000	0.000	0.000

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