FMO DATABASE

FMODB ID: QV6LY

Calculation Name: 3NZL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3NZL

Chain ID: A

ChEMBL ID:

UniProt ID: Q01826

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	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	73
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-471667.818425
FMO2-HF: Nuclear repulsion	441323.516209
FMO2-HF: Total energy	-30344.302216
FMO2-MP2: Total energy	-30430.306365

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:7:HIS)

Summations of interaction energy for fragment #1(A:7: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.
-41.414	-44.415	25.658	-9.855	-12.803	0.051

Interaction energy analysis for fragmet #1(A:7:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.084 / q_NPA : 0.055

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	9	SER	0	0.011	-0.023	1.819	-24.029	-30.994	24.201	-8.572	-8.664	0.053
4	A	10	HIS	0	-0.032	-0.018	2.782	-11.045	-7.468	1.457	-1.218	-3.817	-0.002
5	A	11	MET	0	-0.016	0.021	4.404	-1.733	-1.346	0.000	-0.065	-0.322	0.000
6	A	12	LEU	0	0.047	0.029	6.746	-0.008	-0.008	0.000	0.000	0.000	0.000
7	A	13	PRO	0	0.022	0.029	10.432	0.223	0.223	0.000	0.000	0.000	0.000
8	A	14	PRO	0	0.007	-0.012	12.459	-0.114	-0.114	0.000	0.000	0.000	0.000
9	A	15	GLU	-1	-0.844	-0.928	15.415	0.798	0.798	0.000	0.000	0.000	0.000
10	A	16	GLN	0	-0.032	-0.012	14.376	-0.115	-0.115	0.000	0.000	0.000	0.000
11	A	17	TRP	0	-0.099	-0.030	11.001	-0.053	-0.053	0.000	0.000	0.000	0.000
12	A	18	SER	0	0.045	0.010	16.777	-0.108	-0.108	0.000	0.000	0.000	0.000
13	A	19	HIS	0	0.100	0.029	18.792	0.104	0.104	0.000	0.000	0.000	0.000
14	A	20	THR	0	0.003	0.004	18.180	0.012	0.012	0.000	0.000	0.000	0.000
15	A	21	THR	0	-0.004	0.010	13.592	-0.020	-0.020	0.000	0.000	0.000	0.000
16	A	22	VAL	0	0.019	0.014	15.299	0.110	0.110	0.000	0.000	0.000	0.000
17	A	23	ARG	1	0.904	0.955	17.313	-0.490	-0.490	0.000	0.000	0.000	0.000
18	A	24	ASN	0	-0.015	-0.002	15.032	-0.045	-0.045	0.000	0.000	0.000	0.000
19	A	25	ALA	0	0.034	0.023	13.011	0.059	0.059	0.000	0.000	0.000	0.000
20	A	26	LEU	0	0.001	-0.004	14.017	0.072	0.072	0.000	0.000	0.000	0.000
21	A	27	LYS	1	0.897	0.928	17.289	-0.728	-0.728	0.000	0.000	0.000	0.000
22	A	28	ASP	-1	-0.865	-0.901	11.449	1.920	1.920	0.000	0.000	0.000	0.000
23	A	29	LEU	0	0.028	0.006	13.135	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	30	LEU	0	-0.056	-0.033	15.630	-0.072	-0.072	0.000	0.000	0.000	0.000
25	A	31	LYS	1	0.836	0.930	13.568	-1.324	-1.324	0.000	0.000	0.000	0.000
26	A	32	ASP	-1	-0.883	-0.930	14.939	1.074	1.074	0.000	0.000	0.000	0.000
27	A	33	MET	0	-0.061	-0.015	16.014	-0.071	-0.071	0.000	0.000	0.000	0.000
28	A	34	ASN	0	0.065	0.040	20.283	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	35	GLN	0	0.087	0.009	22.894	0.018	0.018	0.000	0.000	0.000	0.000
30	A	36	SER	0	0.015	0.005	24.482	0.002	0.002	0.000	0.000	0.000	0.000
31	A	37	SER	0	-0.005	-0.010	21.906	-0.022	-0.022	0.000	0.000	0.000	0.000
32	A	38	LEU	0	0.068	0.030	18.143	0.026	0.026	0.000	0.000	0.000	0.000
33	A	39	ALA	0	-0.022	0.000	20.994	0.022	0.022	0.000	0.000	0.000	0.000
34	A	40	LYS	1	0.800	0.896	22.883	-0.519	-0.519	0.000	0.000	0.000	0.000
35	A	41	GLU	-1	-0.846	-0.918	17.572	0.845	0.845	0.000	0.000	0.000	0.000
36	A	42	CYS	0	-0.085	-0.006	18.192	0.036	0.036	0.000	0.000	0.000	0.000
37	A	43	PRO	0	0.013	0.013	18.804	-0.076	-0.076	0.000	0.000	0.000	0.000
38	A	44	LEU	0	-0.027	-0.021	20.066	-0.062	-0.062	0.000	0.000	0.000	0.000
39	A	45	SER	0	0.057	0.024	23.525	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	46	GLN	0	0.060	0.013	26.490	0.008	0.008	0.000	0.000	0.000	0.000
41	A	47	SER	0	0.034	0.020	28.092	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	48	MET	0	-0.027	0.001	24.560	0.007	0.007	0.000	0.000	0.000	0.000
43	A	49	ILE	0	0.008	0.001	22.574	0.014	0.014	0.000	0.000	0.000	0.000
44	A	50	SER	0	0.041	0.023	24.841	0.007	0.007	0.000	0.000	0.000	0.000
45	A	51	SER	0	-0.030	-0.005	27.872	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	52	ILE	0	-0.038	-0.034	21.560	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	53	VAL	0	-0.028	-0.018	23.390	0.008	0.008	0.000	0.000	0.000	0.000
48	A	54	ASN	0	-0.010	-0.012	25.384	-0.016	-0.016	0.000	0.000	0.000	0.000
49	A	55	SER	0	-0.037	0.003	28.268	-0.038	-0.038	0.000	0.000	0.000	0.000
50	A	56	THR	0	0.012	0.005	28.568	0.017	0.017	0.000	0.000	0.000	0.000
51	A	57	TYR	0	-0.013	-0.003	30.020	-0.013	-0.013	0.000	0.000	0.000	0.000
52	A	58	TYR	0	-0.025	-0.006	26.114	0.023	0.023	0.000	0.000	0.000	0.000
53	A	59	ALA	0	0.040	0.023	24.057	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	60	ASN	0	0.017	0.000	25.653	0.009	0.009	0.000	0.000	0.000	0.000
55	A	61	VAL	0	-0.023	-0.016	22.080	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	62	SER	0	0.054	0.021	24.990	0.011	0.011	0.000	0.000	0.000	0.000
57	A	63	ALA	0	0.110	0.041	23.194	0.044	0.044	0.000	0.000	0.000	0.000
58	A	64	ALA	0	0.006	0.012	22.368	0.050	0.050	0.000	0.000	0.000	0.000
59	A	65	LYS	1	0.843	0.904	22.215	-0.509	-0.509	0.000	0.000	0.000	0.000
60	A	66	CYS	0	-0.047	-0.021	19.489	0.066	0.066	0.000	0.000	0.000	0.000
61	A	67	GLN	0	0.045	0.026	18.084	0.139	0.139	0.000	0.000	0.000	0.000
62	A	68	GLU	-1	-0.873	-0.923	17.347	0.696	0.696	0.000	0.000	0.000	0.000
63	A	69	PHE	0	0.047	-0.002	15.368	0.090	0.090	0.000	0.000	0.000	0.000
64	A	70	GLY	0	0.052	0.009	14.033	0.147	0.147	0.000	0.000	0.000	0.000
65	A	71	ARG	1	0.863	0.925	12.862	-0.479	-0.479	0.000	0.000	0.000	0.000
66	A	72	TRP	0	0.018	0.013	13.030	0.190	0.190	0.000	0.000	0.000	0.000
67	A	73	TYR	0	0.007	0.002	8.651	0.326	0.326	0.000	0.000	0.000	0.000
68	A	74	LYS	1	0.816	0.893	6.524	-3.301	-3.301	0.000	0.000	0.000	0.000
69	A	75	HIS	0	0.048	0.020	8.135	0.770	0.770	0.000	0.000	0.000	0.000
70	A	76	PHE	0	0.023	0.012	10.127	0.029	0.029	0.000	0.000	0.000	0.000
71	A	77	LYS	1	0.897	0.928	6.479	-2.911	-2.911	0.000	0.000	0.000	0.000
72	A	78	LYS	1	0.856	0.946	5.672	-0.236	-0.236	0.000	0.000	0.000	0.000
73	A	79	THR	0	-0.087	-0.036	7.027	-1.190	-1.190	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:HIS)