FMO DATABASE

FMODB ID: JLV39

Calculation Name: 4FZQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4FZQ

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-22

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	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	79
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-403954.591139
FMO2-HF: Nuclear repulsion	373612.544577
FMO2-HF: Total energy	-30342.046562
FMO2-MP2: Total energy	-30431.756096

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:415:SER)

Summations of interaction energy for fragment #1(A:415: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.
-3.15	0.742	1.622	-2.481	-3.033	0.004

Interaction energy analysis for fragmet #1(A:415:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / q_NPA : 0.009

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	417	PHE	0	-0.040	-0.027	3.384	-2.216	0.127	0.032	-1.312	-1.063	0.003
4	A	418	THR	0	0.009	0.009	5.875	0.698	0.698	0.000	0.000	0.000	0.000
5	A	419	THR	0	-0.008	-0.006	9.587	0.051	0.051	0.000	0.000	0.000	0.000
6	A	420	LYS	1	0.872	0.939	12.529	0.512	0.512	0.000	0.000	0.000	0.000
7	A	421	GLU	-1	-0.839	-0.914	15.807	-0.449	-0.449	0.000	0.000	0.000	0.000
8	A	422	ARG	1	0.794	0.879	17.933	0.303	0.303	0.000	0.000	0.000	0.000
9	A	423	LYS	1	0.959	0.989	21.422	0.230	0.230	0.000	0.000	0.000	0.000
10	A	424	VAL	0	-0.015	-0.011	23.820	0.003	0.003	0.000	0.000	0.000	0.000
11	A	425	GLU	-1	-0.843	-0.912	26.562	-0.139	-0.139	0.000	0.000	0.000	0.000
12	A	426	GLU	-1	-0.826	-0.900	30.369	-0.082	-0.082	0.000	0.000	0.000	0.000
13	A	427	ALA	0	-0.010	-0.008	32.707	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	428	LEU	0	-0.006	0.002	35.660	0.006	0.006	0.000	0.000	0.000	0.000
15	A	429	PRO	0	0.005	-0.018	38.390	0.001	0.001	0.000	0.000	0.000	0.000
16	A	430	ILE	0	-0.012	-0.003	41.679	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	431	LYS	1	0.866	0.922	42.662	0.067	0.067	0.000	0.000	0.000	0.000
18	A	432	GLU	-1	-0.849	-0.936	47.082	-0.036	-0.036	0.000	0.000	0.000	0.000
19	A	433	GLU	-1	-0.860	-0.895	50.653	-0.041	-0.041	0.000	0.000	0.000	0.000
20	A	434	ILE	0	0.019	0.009	53.467	0.000	0.000	0.000	0.000	0.000	0.000
21	A	435	ARG	1	0.838	0.885	56.285	0.040	0.040	0.000	0.000	0.000	0.000
22	A	436	TYR	0	0.000	0.002	59.509	0.001	0.001	0.000	0.000	0.000	0.000
23	A	437	ASP	-1	-0.792	-0.899	63.249	-0.030	-0.030	0.000	0.000	0.000	0.000
24	A	438	ALA	0	-0.005	-0.008	65.680	0.001	0.001	0.000	0.000	0.000	0.000
25	A	439	SER	0	-0.048	-0.034	68.426	0.001	0.001	0.000	0.000	0.000	0.000
26	A	440	LEU	0	-0.100	-0.027	64.258	0.001	0.001	0.000	0.000	0.000	0.000
27	A	441	PRO	0	0.001	-0.015	68.830	0.001	0.001	0.000	0.000	0.000	0.000
28	A	442	LEU	0	0.033	0.014	68.494	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	443	GLY	0	0.023	0.023	66.441	0.000	0.000	0.000	0.000	0.000	0.000
30	A	444	LYS	1	0.881	0.953	64.871	0.024	0.024	0.000	0.000	0.000	0.000
31	A	445	SER	0	0.062	0.016	60.555	0.000	0.000	0.000	0.000	0.000	0.000
32	A	446	TYR	0	-0.100	-0.049	60.167	0.000	0.000	0.000	0.000	0.000	0.000
33	A	447	LEU	0	0.030	0.028	53.912	0.000	0.000	0.000	0.000	0.000	0.000
34	A	448	LEU	0	-0.013	-0.010	56.746	0.000	0.000	0.000	0.000	0.000	0.000
35	A	449	GLN	0	-0.033	-0.022	51.384	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	450	GLU	-1	-0.795	-0.894	49.557	-0.041	-0.041	0.000	0.000	0.000	0.000
37	A	451	GLY	0	0.013	0.017	48.321	0.001	0.001	0.000	0.000	0.000	0.000
38	A	452	LYS	1	0.837	0.900	43.177	0.071	0.071	0.000	0.000	0.000	0.000
39	A	453	ALA	0	0.019	0.014	39.797	0.001	0.001	0.000	0.000	0.000	0.000
40	A	454	GLY	0	0.058	0.035	40.105	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	455	LYS	1	0.750	0.860	33.517	0.125	0.125	0.000	0.000	0.000	0.000
42	A	456	LYS	1	0.859	0.943	29.978	0.097	0.097	0.000	0.000	0.000	0.000
43	A	457	VAL	0	-0.019	-0.030	29.037	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	458	SER	0	0.016	-0.002	25.518	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	459	VAL	0	-0.032	-0.023	22.778	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	460	TYR	0	0.023	0.005	19.284	0.005	0.005	0.000	0.000	0.000	0.000
47	A	461	GLN	0	-0.029	-0.023	15.092	-0.100	-0.100	0.000	0.000	0.000	0.000
48	A	462	ASP	-1	-0.800	-0.867	13.821	-0.341	-0.341	0.000	0.000	0.000	0.000
49	A	463	VAL	0	0.046	0.010	7.799	-0.110	-0.110	0.000	0.000	0.000	0.000
50	A	464	ILE	0	-0.060	-0.039	8.245	0.306	0.306	0.000	0.000	0.000	0.000
51	A	465	VAL	0	0.076	0.030	2.312	-1.759	-1.186	1.568	-0.836	-1.305	0.003
52	A	466	ASP	-1	-0.842	-0.911	3.637	-0.918	0.058	0.022	-0.333	-0.665	-0.002
53	A	467	GLY	0	-0.019	-0.002	5.679	0.440	0.440	0.000	0.000	0.000	0.000
54	A	468	LYS	1	0.823	0.894	8.035	0.245	0.245	0.000	0.000	0.000	0.000
55	A	469	VAL	0	-0.002	-0.005	8.713	-0.188	-0.188	0.000	0.000	0.000	0.000
56	A	470	MET	0	0.002	0.009	6.583	0.134	0.134	0.000	0.000	0.000	0.000
57	A	471	ALA	0	0.018	0.012	9.900	0.101	0.101	0.000	0.000	0.000	0.000
58	A	472	THR	0	-0.059	-0.032	12.249	-0.096	-0.096	0.000	0.000	0.000	0.000
59	A	473	ASN	0	0.003	0.016	14.359	0.104	0.104	0.000	0.000	0.000	0.000
60	A	474	LEU	0	0.003	-0.002	17.712	-0.018	-0.018	0.000	0.000	0.000	0.000
61	A	475	LEU	0	-0.017	-0.011	18.436	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	476	SER	0	-0.033	-0.017	22.373	0.017	0.017	0.000	0.000	0.000	0.000
63	A	477	GLU	-1	-0.816	-0.902	26.054	-0.132	-0.132	0.000	0.000	0.000	0.000
64	A	478	THR	0	-0.039	-0.002	28.788	0.004	0.004	0.000	0.000	0.000	0.000
65	A	479	VAL	0	0.005	-0.006	32.167	0.003	0.003	0.000	0.000	0.000	0.000
66	A	480	VAL	0	-0.027	-0.009	35.362	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	481	GLU	-1	-0.788	-0.863	38.339	-0.066	-0.066	0.000	0.000	0.000	0.000
68	A	482	GLY	0	0.041	0.012	41.669	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	483	GLN	0	-0.093	-0.030	43.230	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	484	ASN	0	0.050	0.016	46.708	0.000	0.000	0.000	0.000	0.000	0.000
71	A	485	ARG	1	0.835	0.914	48.842	0.040	0.040	0.000	0.000	0.000	0.000
72	A	486	ILE	0	-0.052	-0.017	50.670	0.000	0.000	0.000	0.000	0.000	0.000
73	A	487	LEU	0	-0.012	0.000	54.391	0.001	0.001	0.000	0.000	0.000	0.000
74	A	488	VAL	0	0.006	0.010	56.679	0.001	0.001	0.000	0.000	0.000	0.000
75	A	489	LYS	1	0.853	0.888	60.052	0.025	0.025	0.000	0.000	0.000	0.000
76	A	490	GLY	0	0.057	0.043	62.962	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	491	SER	0	-0.091	-0.068	64.776	0.002	0.002	0.000	0.000	0.000	0.000
78	A	492	LEU	0	0.013	0.004	62.141	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	493	GLU	-1	-0.815	-0.874	58.938	-0.023	-0.023	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:415:SER)