FMO DATABASE

FMODB ID: YZKK2

Calculation Name: 3WTP-F-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3WTP

Chain ID: F

ChEMBL ID:

UniProt ID: P49450

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	85
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-510008.418999
FMO2-HF: Nuclear repulsion	476814.307933
FMO2-HF: Total energy	-33194.111066
FMO2-MP2: Total energy	-33293.04036

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(F:18:HIS)

Summations of interaction energy for fragment #1(F:18: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.
2.628	4.414	-0.017	-0.951	-0.817	0.003

Interaction energy analysis for fragmet #1(F:18:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.038 / q_NPA : 0.012

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	F	20	LYS	1	0.953	0.972	3.877	2.247	4.033	-0.017	-0.951	-0.817	0.003
4	F	21	VAL	0	0.031	0.012	7.127	-0.042	-0.042	0.000	0.000	0.000	0.000
5	F	22	LEU	0	-0.043	-0.010	8.322	-0.434	-0.434	0.000	0.000	0.000	0.000
6	F	23	ARG	1	0.990	0.975	10.969	-0.192	-0.192	0.000	0.000	0.000	0.000
7	F	24	ASP	-1	-0.820	-0.915	14.374	-0.041	-0.041	0.000	0.000	0.000	0.000
8	F	25	ASN	0	0.006	-0.006	13.853	0.033	0.033	0.000	0.000	0.000	0.000
9	F	26	ILE	0	0.006	0.017	17.274	-0.041	-0.041	0.000	0.000	0.000	0.000
10	F	27	GLN	0	0.050	0.028	20.646	-0.030	-0.030	0.000	0.000	0.000	0.000
11	F	28	GLY	0	-0.021	-0.007	19.992	-0.015	-0.015	0.000	0.000	0.000	0.000
12	F	29	ILE	0	-0.023	-0.001	21.022	-0.027	-0.027	0.000	0.000	0.000	0.000
13	F	30	THR	0	0.035	0.019	23.597	0.027	0.027	0.000	0.000	0.000	0.000
14	F	31	LYS	1	1.023	1.016	26.173	0.073	0.073	0.000	0.000	0.000	0.000
15	F	32	PRO	0	-0.013	-0.019	29.030	0.006	0.006	0.000	0.000	0.000	0.000
16	F	33	ALA	0	-0.028	-0.010	26.945	-0.002	-0.002	0.000	0.000	0.000	0.000
17	F	34	ILE	0	0.072	0.044	27.475	0.002	0.002	0.000	0.000	0.000	0.000
18	F	35	ARG	1	0.966	0.985	30.452	0.115	0.115	0.000	0.000	0.000	0.000
19	F	36	ARG	1	0.938	0.965	28.201	0.182	0.182	0.000	0.000	0.000	0.000
20	F	37	LEU	0	0.014	0.017	28.109	0.002	0.002	0.000	0.000	0.000	0.000
21	F	38	ALA	0	0.044	0.018	32.737	0.005	0.005	0.000	0.000	0.000	0.000
22	F	39	ARG	1	0.820	0.900	35.739	0.086	0.086	0.000	0.000	0.000	0.000
23	F	40	ARG	1	0.955	0.981	32.066	0.145	0.145	0.000	0.000	0.000	0.000
24	F	41	GLY	0	0.024	0.023	36.944	0.001	0.001	0.000	0.000	0.000	0.000
25	F	42	GLY	0	0.030	0.023	38.349	0.005	0.005	0.000	0.000	0.000	0.000
26	F	43	VAL	0	-0.005	0.001	38.453	0.005	0.005	0.000	0.000	0.000	0.000
27	F	44	LYS	1	1.007	1.006	40.658	0.052	0.052	0.000	0.000	0.000	0.000
28	F	45	ARG	1	0.934	0.955	42.301	0.043	0.043	0.000	0.000	0.000	0.000
29	F	46	ILE	0	0.020	0.011	36.198	0.000	0.000	0.000	0.000	0.000	0.000
30	F	47	SER	0	0.034	0.025	39.368	0.001	0.001	0.000	0.000	0.000	0.000
31	F	48	GLY	0	0.014	-0.012	37.258	-0.003	-0.003	0.000	0.000	0.000	0.000
32	F	49	LEU	0	0.088	0.041	35.063	-0.002	-0.002	0.000	0.000	0.000	0.000
33	F	50	ILE	0	0.012	0.010	33.568	0.001	0.001	0.000	0.000	0.000	0.000
34	F	51	TYR	0	-0.031	-0.014	30.196	-0.009	-0.009	0.000	0.000	0.000	0.000
35	F	52	GLU	-1	-0.713	-0.848	27.588	-0.041	-0.041	0.000	0.000	0.000	0.000
36	F	53	GLU	-1	-0.886	-0.930	28.930	-0.019	-0.019	0.000	0.000	0.000	0.000
37	F	54	THR	0	-0.077	-0.054	28.722	-0.003	-0.003	0.000	0.000	0.000	0.000
38	F	55	ARG	1	0.736	0.844	25.062	0.069	0.069	0.000	0.000	0.000	0.000
39	F	56	GLY	0	0.057	0.037	25.202	0.002	0.002	0.000	0.000	0.000	0.000
40	F	57	VAL	0	0.029	0.008	26.608	0.001	0.001	0.000	0.000	0.000	0.000
41	F	58	LEU	0	-0.035	-0.014	23.628	-0.005	-0.005	0.000	0.000	0.000	0.000
42	F	59	LYS	1	0.824	0.891	19.791	-0.051	-0.051	0.000	0.000	0.000	0.000
43	F	60	VAL	0	0.063	0.032	22.820	0.001	0.001	0.000	0.000	0.000	0.000
44	F	61	PHE	0	-0.022	-0.007	25.348	-0.003	-0.003	0.000	0.000	0.000	0.000
45	F	62	LEU	0	-0.006	-0.013	20.089	-0.008	-0.008	0.000	0.000	0.000	0.000
46	F	63	GLU	-1	-0.798	-0.893	19.552	0.032	0.032	0.000	0.000	0.000	0.000
47	F	64	ASN	0	-0.011	0.003	21.342	0.012	0.012	0.000	0.000	0.000	0.000
48	F	65	VAL	0	0.002	0.022	22.466	-0.003	-0.003	0.000	0.000	0.000	0.000
49	F	66	ILE	0	-0.009	-0.017	16.448	-0.012	-0.012	0.000	0.000	0.000	0.000
50	F	67	ARG	1	0.923	0.975	19.031	0.009	0.009	0.000	0.000	0.000	0.000
51	F	68	ASP	-1	-0.768	-0.858	20.370	-0.055	-0.055	0.000	0.000	0.000	0.000
52	F	69	ALA	0	-0.014	-0.005	19.877	-0.005	-0.005	0.000	0.000	0.000	0.000
53	F	70	VAL	0	-0.007	-0.001	15.573	-0.024	-0.024	0.000	0.000	0.000	0.000
54	F	71	THR	0	0.038	0.014	18.230	0.002	0.002	0.000	0.000	0.000	0.000
55	F	72	TYR	0	-0.037	-0.028	21.308	0.004	0.004	0.000	0.000	0.000	0.000
56	F	73	THR	0	-0.033	-0.031	16.009	-0.018	-0.018	0.000	0.000	0.000	0.000
57	F	74	GLU	-1	-0.918	-0.967	17.030	-0.045	-0.045	0.000	0.000	0.000	0.000
58	F	75	HIS	0	-0.013	0.003	19.207	0.011	0.011	0.000	0.000	0.000	0.000
59	F	76	ALA	0	-0.066	-0.035	21.376	0.005	0.005	0.000	0.000	0.000	0.000
60	F	77	LYS	1	0.925	0.965	19.471	0.041	0.041	0.000	0.000	0.000	0.000
61	F	78	ARG	1	0.799	0.879	16.924	0.202	0.202	0.000	0.000	0.000	0.000
62	F	79	LYS	1	0.971	0.974	11.273	0.258	0.258	0.000	0.000	0.000	0.000
63	F	80	THR	0	-0.011	-0.012	12.010	-0.089	-0.089	0.000	0.000	0.000	0.000
64	F	81	VAL	0	0.014	0.028	14.395	0.047	0.047	0.000	0.000	0.000	0.000
65	F	82	THR	0	-0.031	-0.046	16.718	-0.044	-0.044	0.000	0.000	0.000	0.000
66	F	83	ALA	0	0.037	0.003	19.656	0.019	0.019	0.000	0.000	0.000	0.000
67	F	84	MET	0	0.065	0.040	22.493	0.018	0.018	0.000	0.000	0.000	0.000
68	F	85	ASP	-1	-0.744	-0.796	20.445	-0.192	-0.192	0.000	0.000	0.000	0.000
69	F	86	VAL	0	0.014	0.003	20.490	0.020	0.020	0.000	0.000	0.000	0.000
70	F	87	VAL	0	0.005	0.002	23.060	0.018	0.018	0.000	0.000	0.000	0.000
71	F	88	TYR	0	-0.047	-0.027	25.850	0.015	0.015	0.000	0.000	0.000	0.000
72	F	89	ALA	0	0.014	0.010	23.806	0.013	0.013	0.000	0.000	0.000	0.000
73	F	90	LEU	0	-0.006	-0.011	25.798	0.011	0.011	0.000	0.000	0.000	0.000
74	F	91	LYS	1	0.924	0.972	27.999	0.106	0.106	0.000	0.000	0.000	0.000
75	F	92	ARG	1	0.861	0.927	27.418	0.061	0.061	0.000	0.000	0.000	0.000
76	F	93	GLN	0	-0.082	-0.063	25.418	0.005	0.005	0.000	0.000	0.000	0.000
77	F	94	GLY	0	0.013	0.017	30.845	0.002	0.002	0.000	0.000	0.000	0.000
78	F	95	ARG	1	0.875	0.930	30.046	0.089	0.089	0.000	0.000	0.000	0.000
79	F	96	THR	0	0.021	0.000	30.809	-0.010	-0.010	0.000	0.000	0.000	0.000
80	F	97	LEU	0	-0.001	0.021	26.942	0.000	0.000	0.000	0.000	0.000	0.000
81	F	98	TYR	0	0.028	0.006	31.035	0.001	0.001	0.000	0.000	0.000	0.000
82	F	99	GLY	0	0.041	0.021	30.794	-0.007	-0.007	0.000	0.000	0.000	0.000
83	F	100	PHE	0	-0.036	-0.037	24.432	-0.008	-0.008	0.000	0.000	0.000	0.000
84	F	101	GLY	0	0.019	-0.004	26.523	-0.007	-0.007	0.000	0.000	0.000	0.000
85	F	102	GLY	0	-0.016	0.021	28.829	0.010	0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(F:18:HIS)