FMO DATABASE

FMODB ID: MNQNZ

Calculation Name: 4WY4-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4WY4

Chain ID: B

ChEMBL ID:

UniProt ID: O95721

Base Structure: X-ray

Registration Date: 2023-09-23

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	58
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-215165.859297
FMO2-HF: Nuclear repulsion	193126.431217
FMO2-HF: Total energy	-22039.428081
FMO2-MP2: Total energy	-22104.924149

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(B:170:GLU)

Summations of interaction energy for fragment #1(B:170:GLU)

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.
45.07	48.648	10.13	-6.01	-7.699	0.058

Interaction energy analysis for fragmet #1(B:170:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.910 / q_NPA : -0.963

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	B	172	TRP	0	0.012	-0.024	1.937	-28.683	-25.244	10.131	-6.001	-7.569	0.058
4	B	173	GLU	-1	-0.903	-0.944	4.732	19.675	19.814	-0.001	-0.009	-0.130	0.000
5	B	174	THR	0	-0.050	-0.020	6.720	-2.243	-2.243	0.000	0.000	0.000	0.000
6	B	175	LEU	0	-0.016	-0.009	7.822	-1.262	-1.262	0.000	0.000	0.000	0.000
7	B	176	GLU	-1	-0.914	-0.965	9.516	19.954	19.954	0.000	0.000	0.000	0.000
8	B	177	ALA	0	0.004	0.001	12.028	-1.472	-1.472	0.000	0.000	0.000	0.000
9	B	178	ASP	-1	-0.859	-0.921	12.395	19.567	19.567	0.000	0.000	0.000	0.000
10	B	179	LEU	0	-0.056	-0.035	12.329	-1.140	-1.140	0.000	0.000	0.000	0.000
11	B	180	ILE	0	-0.033	-0.008	15.543	-1.169	-1.169	0.000	0.000	0.000	0.000
12	B	181	GLU	-1	-0.945	-0.965	17.655	13.744	13.744	0.000	0.000	0.000	0.000
13	B	182	LEU	0	-0.025	-0.015	17.962	-0.773	-0.773	0.000	0.000	0.000	0.000
14	B	183	SER	0	-0.023	-0.022	19.525	-0.927	-0.927	0.000	0.000	0.000	0.000
15	B	184	GLN	0	0.010	0.008	21.345	-0.768	-0.768	0.000	0.000	0.000	0.000
16	B	185	LEU	0	0.034	0.020	22.247	-0.598	-0.598	0.000	0.000	0.000	0.000
17	B	186	VAL	0	-0.020	-0.002	23.017	-0.545	-0.545	0.000	0.000	0.000	0.000
18	B	187	THR	0	0.002	0.003	25.274	-0.560	-0.560	0.000	0.000	0.000	0.000
19	B	188	ASP	-1	-0.879	-0.934	27.428	10.007	10.007	0.000	0.000	0.000	0.000
20	B	189	PHE	0	-0.070	-0.039	28.590	-0.473	-0.473	0.000	0.000	0.000	0.000
21	B	190	SER	0	-0.062	-0.039	29.766	-0.414	-0.414	0.000	0.000	0.000	0.000
22	B	191	LEU	0	0.025	0.004	31.179	-0.407	-0.407	0.000	0.000	0.000	0.000
23	B	192	LEU	0	-0.017	-0.005	32.391	-0.405	-0.405	0.000	0.000	0.000	0.000
24	B	193	VAL	0	0.007	0.010	33.904	-0.320	-0.320	0.000	0.000	0.000	0.000
25	B	194	ASN	0	0.005	0.001	35.794	-0.299	-0.299	0.000	0.000	0.000	0.000
26	B	195	SER	0	-0.112	-0.059	37.543	-0.280	-0.280	0.000	0.000	0.000	0.000
27	B	196	GLN	0	-0.073	-0.045	37.881	-0.274	-0.274	0.000	0.000	0.000	0.000
28	B	197	GLN	0	0.006	0.013	40.991	0.027	0.027	0.000	0.000	0.000	0.000
29	B	198	GLU	-1	-0.871	-0.942	42.660	6.376	6.376	0.000	0.000	0.000	0.000
30	B	199	LYS	1	0.894	0.953	42.679	-7.348	-7.348	0.000	0.000	0.000	0.000
31	B	200	ILE	0	-0.006	-0.005	42.129	-0.152	-0.152	0.000	0.000	0.000	0.000
32	B	201	ASP	-1	-0.810	-0.905	46.346	6.703	6.703	0.000	0.000	0.000	0.000
33	B	202	SER	0	-0.002	-0.001	48.572	-0.196	-0.196	0.000	0.000	0.000	0.000
34	B	203	ILE	0	-0.078	-0.033	47.603	-0.153	-0.153	0.000	0.000	0.000	0.000
35	B	204	ALA	0	-0.003	-0.005	50.130	-0.131	-0.131	0.000	0.000	0.000	0.000
36	B	205	ASP	-1	-0.906	-0.948	51.985	5.576	5.576	0.000	0.000	0.000	0.000
37	B	206	HIS	0	0.015	0.001	53.674	-0.202	-0.202	0.000	0.000	0.000	0.000
38	B	207	VAL	0	-0.034	-0.020	54.161	-0.135	-0.135	0.000	0.000	0.000	0.000
39	B	208	ASN	0	-0.011	-0.001	56.096	-0.099	-0.099	0.000	0.000	0.000	0.000
40	B	209	SER	0	0.013	0.004	57.797	-0.139	-0.139	0.000	0.000	0.000	0.000
41	B	210	ALA	0	-0.036	-0.015	59.739	-0.122	-0.122	0.000	0.000	0.000	0.000
42	B	211	ALA	0	-0.007	-0.005	59.887	-0.107	-0.107	0.000	0.000	0.000	0.000
43	B	212	VAL	0	0.036	0.020	61.810	-0.094	-0.094	0.000	0.000	0.000	0.000
44	B	213	ASN	0	0.019	0.010	64.065	-0.134	-0.134	0.000	0.000	0.000	0.000
45	B	214	VAL	0	-0.019	-0.006	64.224	-0.104	-0.104	0.000	0.000	0.000	0.000
46	B	215	GLU	-1	-0.915	-0.948	65.646	4.815	4.815	0.000	0.000	0.000	0.000
47	B	216	GLU	-1	-0.932	-0.970	67.415	4.490	4.490	0.000	0.000	0.000	0.000
48	B	217	GLY	0	0.010	0.000	69.575	-0.097	-0.097	0.000	0.000	0.000	0.000
49	B	218	THR	0	-0.028	-0.026	69.092	-0.087	-0.087	0.000	0.000	0.000	0.000
50	B	219	LYS	1	0.890	0.943	68.778	-4.752	-4.752	0.000	0.000	0.000	0.000
51	B	220	ASN	0	-0.067	-0.028	73.511	-0.140	-0.140	0.000	0.000	0.000	0.000
52	B	221	LEU	0	0.023	0.014	73.542	-0.080	-0.080	0.000	0.000	0.000	0.000
53	B	222	GLY	0	-0.006	-0.003	75.745	-0.057	-0.057	0.000	0.000	0.000	0.000
54	B	223	LYS	1	0.943	0.964	76.915	-4.249	-4.249	0.000	0.000	0.000	0.000
55	B	224	ALA	0	0.028	0.016	79.635	-0.060	-0.060	0.000	0.000	0.000	0.000
56	B	225	ALA	0	-0.050	-0.023	79.990	-0.051	-0.051	0.000	0.000	0.000	0.000
57	B	226	LYS	1	0.826	0.914	78.347	-4.126	-4.126	0.000	0.000	0.000	0.000
58	B	227	TYR	0	0.002	0.023	81.846	-0.037	-0.037	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:170:GLU)