FMO DATABASE

FMODB ID: 6YGRZ

Calculation Name: 4FI5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4FI5

Chain ID: A

ChEMBL ID:

UniProt ID: P05133

Base Structure: X-ray

Registration Date: 2023-09-22

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	71
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-405182.599734
FMO2-HF: Nuclear repulsion	376227.680409
FMO2-HF: Total energy	-28954.919326
FMO2-MP2: Total energy	-29039.234765

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:0:SER)

Summations of interaction energy for fragment #1(A:0: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.
-1.543	-0.093	-0.017	-0.649	-0.782	0.002

Interaction energy analysis for fragmet #1(A:0:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.043 / q_NPA : -0.027

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	2	THR	0	0.020	-0.007	3.842	-0.635	0.700	-0.016	-0.632	-0.686	0.002
4	A	3	MET	0	0.044	0.014	6.521	0.447	0.447	0.000	0.000	0.000	0.000
5	A	4	GLU	-1	-0.900	-0.954	9.015	-0.336	-0.336	0.000	0.000	0.000	0.000
6	A	5	GLU	-1	-0.913	-0.951	6.095	-1.205	-1.205	0.000	0.000	0.000	0.000
7	A	6	LEU	0	0.033	0.026	7.097	0.227	0.227	0.000	0.000	0.000	0.000
8	A	7	GLN	0	-0.013	-0.015	9.302	0.048	0.048	0.000	0.000	0.000	0.000
9	A	8	ARG	1	0.912	0.952	11.255	0.132	0.132	0.000	0.000	0.000	0.000
10	A	9	GLU	-1	-0.840	-0.913	8.909	0.890	0.890	0.000	0.000	0.000	0.000
11	A	10	ILE	0	-0.021	0.000	11.755	0.005	0.005	0.000	0.000	0.000	0.000
12	A	11	ASN	0	0.033	0.014	14.016	-0.014	-0.014	0.000	0.000	0.000	0.000
13	A	12	ALA	0	-0.020	-0.003	14.581	-0.023	-0.023	0.000	0.000	0.000	0.000
14	A	13	HIS	0	-0.078	-0.060	12.069	0.013	0.013	0.000	0.000	0.000	0.000
15	A	14	GLU	-1	-0.817	-0.924	16.648	0.188	0.188	0.000	0.000	0.000	0.000
16	A	15	GLY	0	0.002	0.004	19.500	-0.026	-0.026	0.000	0.000	0.000	0.000
17	A	16	GLN	0	-0.024	-0.022	15.892	-0.025	-0.025	0.000	0.000	0.000	0.000
18	A	17	LEU	0	0.011	0.024	20.689	-0.016	-0.016	0.000	0.000	0.000	0.000
19	A	18	VAL	0	-0.006	-0.002	22.300	-0.020	-0.020	0.000	0.000	0.000	0.000
20	A	19	ILE	0	-0.043	-0.024	23.397	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	20	ALA	0	0.007	-0.002	23.606	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	21	ARG	1	0.973	0.980	24.789	-0.194	-0.194	0.000	0.000	0.000	0.000
23	A	22	GLN	0	-0.014	-0.006	28.091	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	23	LYS	1	0.920	0.950	25.959	-0.204	-0.204	0.000	0.000	0.000	0.000
25	A	24	VAL	0	0.019	0.022	28.604	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	25	ARG	1	0.908	0.978	30.283	-0.131	-0.131	0.000	0.000	0.000	0.000
27	A	26	ASP	-1	-0.894	-0.953	33.772	0.105	0.105	0.000	0.000	0.000	0.000
28	A	27	ALA	0	-0.047	-0.026	33.346	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	28	GLU	-1	-0.873	-0.944	34.805	0.110	0.110	0.000	0.000	0.000	0.000
30	A	29	LYS	1	0.990	1.002	37.156	-0.092	-0.092	0.000	0.000	0.000	0.000
31	A	30	GLN	0	-0.115	-0.042	38.103	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	31	TYR	0	-0.001	-0.014	38.362	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	32	GLU	-1	-0.942	-0.980	40.255	0.083	0.083	0.000	0.000	0.000	0.000
34	A	33	LYS	1	0.832	0.938	42.344	-0.089	-0.089	0.000	0.000	0.000	0.000
35	A	34	ASP	-1	-0.963	-0.998	43.427	0.073	0.073	0.000	0.000	0.000	0.000
36	A	35	PRO	0	0.017	0.046	42.389	0.005	0.005	0.000	0.000	0.000	0.000
37	A	36	ASP	-1	-0.844	-0.924	41.781	0.094	0.094	0.000	0.000	0.000	0.000
38	A	37	GLU	-1	-0.854	-0.964	40.456	0.105	0.105	0.000	0.000	0.000	0.000
39	A	38	LEU	0	-0.031	-0.020	37.274	0.008	0.008	0.000	0.000	0.000	0.000
40	A	39	ASN	0	0.008	-0.008	36.840	0.013	0.013	0.000	0.000	0.000	0.000
41	A	40	LYS	1	0.913	0.970	36.740	-0.094	-0.094	0.000	0.000	0.000	0.000
42	A	41	ARG	1	0.949	0.981	33.125	-0.139	-0.139	0.000	0.000	0.000	0.000
43	A	42	THR	0	-0.038	-0.020	32.375	0.013	0.013	0.000	0.000	0.000	0.000
44	A	43	LEU	0	0.012	0.013	31.738	0.011	0.011	0.000	0.000	0.000	0.000
45	A	44	THR	0	0.021	0.012	30.868	0.005	0.005	0.000	0.000	0.000	0.000
46	A	45	ASP	-1	-0.898	-0.945	28.364	0.199	0.199	0.000	0.000	0.000	0.000
47	A	46	ARG	1	0.835	0.910	27.094	-0.162	-0.162	0.000	0.000	0.000	0.000
48	A	47	GLU	-1	-0.875	-0.945	27.004	0.159	0.159	0.000	0.000	0.000	0.000
49	A	48	GLY	0	0.014	0.012	25.749	0.011	0.011	0.000	0.000	0.000	0.000
50	A	49	VAL	0	-0.028	-0.013	22.118	0.026	0.026	0.000	0.000	0.000	0.000
51	A	50	ALA	0	0.019	0.010	21.929	0.027	0.027	0.000	0.000	0.000	0.000
52	A	51	VAL	0	-0.017	-0.002	22.386	0.015	0.015	0.000	0.000	0.000	0.000
53	A	52	SER	0	-0.044	-0.031	19.034	0.027	0.027	0.000	0.000	0.000	0.000
54	A	53	ILE	0	0.015	-0.003	17.729	0.045	0.045	0.000	0.000	0.000	0.000
55	A	54	GLN	0	-0.036	-0.027	17.547	0.011	0.011	0.000	0.000	0.000	0.000
56	A	55	ALA	0	0.037	0.025	17.750	0.004	0.004	0.000	0.000	0.000	0.000
57	A	56	LYS	1	0.925	0.978	9.226	-1.204	-1.204	0.000	0.000	0.000	0.000
58	A	57	ILE	0	-0.031	-0.025	13.456	0.053	0.053	0.000	0.000	0.000	0.000
59	A	58	ASP	-1	-0.886	-0.939	15.029	0.281	0.281	0.000	0.000	0.000	0.000
60	A	59	GLU	-1	-0.884	-0.934	10.769	0.541	0.541	0.000	0.000	0.000	0.000
61	A	60	LEU	0	-0.043	-0.017	8.897	0.082	0.082	0.000	0.000	0.000	0.000
62	A	61	LYS	1	0.919	0.945	11.346	-0.253	-0.253	0.000	0.000	0.000	0.000
63	A	62	ARG	1	0.895	0.959	13.216	-0.393	-0.393	0.000	0.000	0.000	0.000
64	A	63	GLN	0	-0.009	-0.008	6.851	0.321	0.321	0.000	0.000	0.000	0.000
65	A	64	LEU	0	-0.023	-0.015	9.860	-0.102	-0.102	0.000	0.000	0.000	0.000
66	A	65	ALA	0	0.001	-0.004	11.173	-0.098	-0.098	0.000	0.000	0.000	0.000
67	A	66	ASP	-1	-0.886	-0.946	11.204	0.068	0.068	0.000	0.000	0.000	0.000
68	A	67	ARG	1	0.801	0.889	4.110	-0.302	-0.187	-0.001	-0.017	-0.096	0.000
69	A	68	ILE	0	-0.039	-0.009	10.529	-0.076	-0.076	0.000	0.000	0.000	0.000
70	A	69	ALA	0	-0.026	-0.004	13.829	-0.024	-0.024	0.000	0.000	0.000	0.000
71	A	70	THR	0	-0.074	-0.024	10.032	-0.076	-0.076	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:SER)