FMO DATABASE

FMODB ID: 728QK

Calculation Name: 5HOD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5HOD

Chain ID: A

ChEMBL ID:

UniProt ID: Q969G2

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	61
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-350244.412148
FMO2-HF: Nuclear repulsion	325564.039912
FMO2-HF: Total energy	-24680.372237
FMO2-MP2: Total energy	-24753.516011

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:84:GLY)

Summations of interaction energy for fragment #1(A:84:GLY)

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.
-8.772	-6.376	-0.008	-1.267	-1.121	0

Interaction energy analysis for fragmet #1(A:84:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : -0.003

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	86	LYS	1	0.988	1.000	3.662	-0.658	1.333	-0.019	-1.065	-0.907	-0.001
4	A	87	ARG	1	0.947	0.960	3.787	-5.495	-5.090	0.011	-0.202	-0.214	0.001
5	A	88	PRO	0	0.043	0.044	8.082	-0.086	-0.086	0.000	0.000	0.000	0.000
6	A	89	ARG	1	0.959	0.969	11.484	-0.397	-0.397	0.000	0.000	0.000	0.000
7	A	90	THR	0	0.047	0.015	14.795	-0.024	-0.024	0.000	0.000	0.000	0.000
8	A	91	THR	0	-0.062	-0.018	17.142	-0.064	-0.064	0.000	0.000	0.000	0.000
9	A	92	ILE	0	0.034	0.019	20.220	0.022	0.022	0.000	0.000	0.000	0.000
10	A	93	THR	0	0.044	0.020	22.806	-0.027	-0.027	0.000	0.000	0.000	0.000
11	A	94	ALA	0	0.079	0.021	26.574	0.009	0.009	0.000	0.000	0.000	0.000
12	A	95	LYS	1	1.037	1.028	29.039	-0.116	-0.116	0.000	0.000	0.000	0.000
13	A	96	GLN	0	0.045	0.016	22.121	0.016	0.016	0.000	0.000	0.000	0.000
14	A	97	LEU	0	-0.012	0.002	25.441	0.009	0.009	0.000	0.000	0.000	0.000
15	A	98	GLU	-1	-0.780	-0.881	26.798	0.139	0.139	0.000	0.000	0.000	0.000
16	A	99	THR	0	-0.004	0.010	27.006	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	100	LEU	0	0.004	-0.004	22.233	0.002	0.002	0.000	0.000	0.000	0.000
18	A	101	LYS	1	0.800	0.865	26.283	-0.146	-0.146	0.000	0.000	0.000	0.000
19	A	102	ASN	0	-0.033	-0.030	29.143	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	103	ALA	0	0.058	0.046	27.123	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	104	TYR	0	-0.059	-0.034	25.724	0.011	0.011	0.000	0.000	0.000	0.000
22	A	105	LYS	1	0.930	0.954	28.559	-0.120	-0.120	0.000	0.000	0.000	0.000
23	A	106	ASN	0	0.018	0.022	31.260	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	107	SER	0	-0.004	-0.003	28.338	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	108	PRO	0	0.065	0.040	27.343	0.016	0.016	0.000	0.000	0.000	0.000
26	A	109	LYS	1	0.918	0.947	23.718	-0.162	-0.162	0.000	0.000	0.000	0.000
27	A	110	PRO	0	0.053	0.059	22.515	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	111	ALA	0	0.086	0.040	22.763	0.024	0.024	0.000	0.000	0.000	0.000
29	A	112	ARG	1	0.812	0.873	17.560	-0.155	-0.155	0.000	0.000	0.000	0.000
30	A	113	HIS	0	0.143	0.055	21.434	0.023	0.023	0.000	0.000	0.000	0.000
31	A	114	VAL	0	-0.004	0.016	24.234	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	115	ARG	1	0.832	0.889	17.608	-0.286	-0.286	0.000	0.000	0.000	0.000
33	A	116	GLU	-1	-0.776	-0.870	20.208	0.152	0.152	0.000	0.000	0.000	0.000
34	A	117	GLN	0	0.026	0.010	21.710	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	118	LEU	0	0.034	0.014	23.159	0.002	0.002	0.000	0.000	0.000	0.000
36	A	119	SER	0	-0.080	-0.045	18.889	0.002	0.002	0.000	0.000	0.000	0.000
37	A	120	SER	0	0.001	-0.006	21.178	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	121	GLU	-1	-0.933	-0.947	23.801	0.122	0.122	0.000	0.000	0.000	0.000
39	A	122	THR	0	-0.104	-0.078	22.468	0.006	0.006	0.000	0.000	0.000	0.000
40	A	123	GLY	0	0.048	0.034	22.028	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	124	LEU	0	-0.063	-0.017	18.349	0.025	0.025	0.000	0.000	0.000	0.000
42	A	125	ASP	-1	-0.733	-0.860	12.582	0.630	0.630	0.000	0.000	0.000	0.000
43	A	126	MET	0	0.026	0.030	14.738	0.035	0.035	0.000	0.000	0.000	0.000
44	A	127	ARG	1	0.865	0.928	8.725	-0.787	-0.787	0.000	0.000	0.000	0.000
45	A	128	VAL	0	0.018	0.014	13.364	0.020	0.020	0.000	0.000	0.000	0.000
46	A	129	VAL	0	0.046	0.033	15.279	-0.033	-0.033	0.000	0.000	0.000	0.000
47	A	130	GLN	0	-0.010	-0.014	14.793	-0.060	-0.060	0.000	0.000	0.000	0.000
48	A	131	VAL	0	-0.012	-0.014	12.919	-0.034	-0.034	0.000	0.000	0.000	0.000
49	A	132	TRP	0	0.016	0.020	16.323	-0.039	-0.039	0.000	0.000	0.000	0.000
50	A	133	PHE	0	0.028	0.003	19.609	-0.028	-0.028	0.000	0.000	0.000	0.000
51	A	134	GLN	0	-0.057	-0.028	14.863	-0.035	-0.035	0.000	0.000	0.000	0.000
52	A	135	ASN	0	0.005	-0.003	17.095	-0.044	-0.044	0.000	0.000	0.000	0.000
53	A	136	ARG	1	0.755	0.865	20.834	-0.229	-0.229	0.000	0.000	0.000	0.000
54	A	137	ARG	1	0.917	0.948	20.516	-0.300	-0.300	0.000	0.000	0.000	0.000
55	A	138	ALA	0	-0.018	-0.010	21.925	-0.019	-0.019	0.000	0.000	0.000	0.000
56	A	139	LYS	1	0.903	0.960	23.997	-0.220	-0.220	0.000	0.000	0.000	0.000
57	A	140	GLU	-1	-0.739	-0.850	26.231	0.179	0.179	0.000	0.000	0.000	0.000
58	A	141	LYS	1	0.941	0.975	27.184	-0.179	-0.179	0.000	0.000	0.000	0.000
59	A	142	ARG	1	0.926	0.975	22.864	-0.261	-0.261	0.000	0.000	0.000	0.000
60	A	143	LEU	0	-0.058	-0.044	29.185	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	144	LYS	1	1.010	1.038	32.195	-0.139	-0.139	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:84:GLY)