FMO DATABASE

FMODB ID: QV84Y

Calculation Name: 3PH0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3PH0

Chain ID: A

ChEMBL ID:

UniProt ID: Q1EHA4

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:

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	65
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-345497.804398
FMO2-HF: Nuclear repulsion	319620.770598
FMO2-HF: Total energy	-25877.0338
FMO2-MP2: Total energy	-25952.540935

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:1:MET)

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

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.
-1.44	0.169	-0.014	-0.797	-0.797	0.001

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : -0.018

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	3	THR	0	-0.005	0.003	3.730	-0.165	1.444	-0.014	-0.797	-0.797	0.001
4	A	4	ASN	0	0.042	-0.001	6.138	0.313	0.313	0.000	0.000	0.000	0.000
5	A	5	LEU	0	0.049	0.015	9.108	0.094	0.094	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.827	-0.921	5.742	-2.117	-2.117	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.039	-0.016	8.991	0.162	0.162	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.799	0.895	11.735	0.276	0.276	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.003	-0.006	12.606	0.040	0.040	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.012	-0.012	11.852	0.008	0.008	0.000	0.000	0.000	0.000
11	A	11	GLY	0	-0.010	-0.003	14.541	0.040	0.040	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.036	-0.012	15.968	0.027	0.027	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.780	-0.889	17.767	-0.122	-0.122	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.014	0.002	19.371	-0.027	-0.027	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.038	-0.021	21.848	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	16	PHE	0	0.037	0.030	15.854	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.032	0.014	18.447	-0.017	-0.017	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.936	0.962	19.663	0.117	0.117	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.929	-0.957	22.107	-0.156	-0.156	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.009	0.007	16.217	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	21	HIS	0	-0.001	-0.005	20.213	0.006	0.006	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.038	0.017	21.393	0.006	0.006	0.000	0.000	0.000	0.000
23	A	23	GLN	0	-0.007	-0.017	22.441	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	LEU	0	0.010	0.014	17.683	0.004	0.004	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.008	0.003	22.276	0.004	0.004	0.000	0.000	0.000	0.000
26	A	26	GLN	0	-0.074	-0.029	25.082	0.014	0.014	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.021	0.001	24.059	0.009	0.009	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.026	-0.007	23.552	0.011	0.011	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.004	-0.004	26.003	0.010	0.010	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.839	-0.905	29.055	-0.124	-0.124	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.004	-0.001	25.897	0.011	0.011	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.862	0.924	26.002	0.201	0.201	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.806	0.900	30.543	0.128	0.128	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.810	0.892	27.970	0.151	0.151	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.033	-0.011	28.795	0.008	0.008	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.024	-0.007	33.336	0.006	0.006	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.877	0.921	35.862	0.102	0.102	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.026	0.026	33.421	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.000	0.020	34.484	0.003	0.003	0.000	0.000	0.000	0.000
40	A	40	THR	0	0.018	-0.024	31.869	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	41	GLN	0	0.009	-0.018	30.707	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	GLN	0	0.027	0.022	33.663	0.006	0.006	0.000	0.000	0.000	0.000
43	A	43	GLN	0	0.065	0.045	32.709	0.001	0.001	0.000	0.000	0.000	0.000
44	A	44	TYR	0	-0.054	-0.016	31.823	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	45	GLN	0	0.044	0.012	26.867	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	46	GLN	0	0.022	0.028	27.180	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	47	TRP	0	0.049	0.011	26.356	-0.012	-0.012	0.000	0.000	0.000	0.000
48	A	48	GLN	0	-0.030	-0.029	25.660	0.002	0.002	0.000	0.000	0.000	0.000
49	A	49	GLN	0	0.002	0.009	21.731	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.830	-0.891	22.197	-0.189	-0.189	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.021	-0.022	22.485	-0.017	-0.017	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.849	-0.913	20.991	-0.237	-0.237	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.032	-0.011	18.135	-0.034	-0.034	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.014	-0.008	17.807	-0.041	-0.041	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.820	-0.906	19.165	-0.255	-0.255	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.019	-0.015	15.628	-0.025	-0.025	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.002	0.000	14.548	-0.061	-0.061	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.001	-0.017	15.409	-0.035	-0.035	0.000	0.000	0.000	0.000
59	A	59	ASN	0	-0.018	-0.009	15.817	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	60	ILE	0	-0.008	-0.008	10.180	-0.016	-0.016	0.000	0.000	0.000	0.000
61	A	61	ILE	0	0.016	0.017	12.894	-0.035	-0.035	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.879	-0.931	14.543	-0.291	-0.291	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.868	0.919	12.683	0.533	0.533	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.037	-0.007	8.813	-0.062	-0.062	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.799	0.935	11.920	0.366	0.366	0.000	0.000	0.000	0.000

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