FMO DATABASE

FMODB ID: NNZQQ

Calculation Name: 5L37-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5L37

Chain ID: A

ChEMBL ID:

UniProt ID: A0QP50

Base Structure: X-ray

Registration Date: 2023-09-22

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	78
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-427532.870081
FMO2-HF: Nuclear repulsion	399271.916407
FMO2-HF: Total energy	-28260.953674
FMO2-MP2: Total energy	-28343.53905

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.
-9.845	-3.949	6.127	-4.441	-7.582	-0.034

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 : -0.034 / q_NPA : -0.032

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

Sort

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	ARG	1	0.914	0.950	3.869	0.385	2.059	-0.015	-0.828	-0.831	0.000
4	A	4	ALA	0	0.005	0.001	6.291	0.459	0.459	0.000	0.000	0.000	0.000
5	A	5	THR	0	0.018	0.025	9.030	-0.048	-0.048	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.002	0.003	12.385	0.082	0.082	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.053	-0.057	14.096	0.021	0.021	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.026	0.009	17.019	0.050	0.050	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.061	-0.024	17.682	-0.014	-0.014	0.000	0.000	0.000	0.000
10	A	10	VAL	0	0.013	0.014	18.614	0.020	0.020	0.000	0.000	0.000	0.000
11	A	11	TRP	0	-0.027	-0.004	20.749	0.020	0.020	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.035	0.009	22.570	0.013	0.013	0.000	0.000	0.000	0.000
13	A	13	THR	0	0.019	0.014	24.481	0.001	0.001	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.957	0.978	27.441	-0.095	-0.095	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.910	0.955	21.349	-0.036	-0.036	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.001	0.004	21.173	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.866	-0.958	23.851	0.127	0.127	0.000	0.000	0.000	0.000
18	A	18	GLY	0	-0.020	-0.001	22.127	0.026	0.026	0.000	0.000	0.000	0.000
19	A	19	ILE	0	-0.057	-0.023	18.656	0.022	0.022	0.000	0.000	0.000	0.000
20	A	20	PRO	0	0.000	0.008	15.830	-0.024	-0.024	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.007	-0.003	18.991	-0.019	-0.019	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.040	0.007	16.985	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.069	-0.020	16.513	0.021	0.021	0.000	0.000	0.000	0.000
24	A	24	PHE	0	-0.002	-0.004	15.673	0.007	0.007	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.039	0.017	13.874	0.014	0.014	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.843	-0.887	13.985	-0.178	-0.178	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.018	0.004	9.568	-0.064	-0.064	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.826	-0.893	12.687	-0.241	-0.241	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.004	-0.001	8.062	-0.163	-0.163	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.782	-0.881	9.817	-1.258	-1.258	0.000	0.000	0.000	0.000
31	A	31	GLY	0	-0.042	-0.022	11.418	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.023	-0.023	11.613	0.080	0.080	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.031	0.026	14.209	0.085	0.085	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.049	-0.019	11.942	0.092	0.092	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.784	0.858	12.236	0.155	0.155	0.000	0.000	0.000	0.000
36	A	36	MET	0	-0.040	-0.008	7.571	0.088	0.088	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.028	-0.013	12.582	-0.102	-0.102	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.016	0.009	9.493	0.101	0.101	0.000	0.000	0.000	0.000
39	A	39	PHE	0	-0.012	-0.009	11.245	-0.039	-0.039	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.765	-0.862	11.051	-0.614	-0.614	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.000	-0.019	12.172	0.090	0.090	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.043	-0.017	10.363	0.011	0.011	0.000	0.000	0.000	0.000
43	A	43	GLY	0	-0.050	-0.016	14.902	0.017	0.017	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.034	-0.036	12.838	-0.038	-0.038	0.000	0.000	0.000	0.000
45	A	45	GLY	0	-0.002	0.005	15.144	0.067	0.067	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.047	-0.043	16.325	-0.053	-0.053	0.000	0.000	0.000	0.000
47	A	47	GLY	0	-0.016	-0.014	17.057	0.029	0.029	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.849	-0.879	13.214	-0.720	-0.720	0.000	0.000	0.000	0.000
49	A	49	HIS	0	-0.039	-0.025	11.038	0.075	0.075	0.000	0.000	0.000	0.000
50	A	50	VAL	0	0.013	-0.006	8.744	0.016	0.016	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.023	-0.008	2.441	-1.419	-0.618	1.000	-0.356	-1.444	0.000
52	A	52	ILE	0	-0.003	-0.002	3.927	0.336	0.762	0.000	-0.094	-0.333	0.000
53	A	53	ALA	0	0.013	0.003	2.458	-6.426	-3.753	3.994	-3.099	-3.568	-0.031
54	A	54	GLN	0	0.031	-0.008	3.310	0.014	-0.010	0.034	0.206	-0.216	-0.001
55	A	55	GLY	0	0.024	0.022	5.985	0.988	0.988	0.000	0.000	0.000	0.000
56	A	56	SER	0	0.009	-0.014	9.160	-0.106	-0.106	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.008	0.005	5.648	-0.358	-0.284	-0.001	-0.006	-0.067	0.000
58	A	58	ALA	0	-0.008	0.009	7.756	-0.230	-0.230	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.024	-0.019	8.826	-0.250	-0.250	0.000	0.000	0.000	0.000
60	A	60	SER	0	0.003	-0.036	11.540	-0.051	-0.051	0.000	0.000	0.000	0.000
61	A	61	TRP	0	-0.021	0.007	9.242	-0.078	-0.078	0.000	0.000	0.000	0.000
62	A	62	PHE	0	-0.002	-0.005	11.562	-0.145	-0.145	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.037	-0.019	14.925	0.021	0.021	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.020	0.002	17.473	-0.061	-0.061	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.032	-0.020	19.814	0.034	0.034	0.000	0.000	0.000	0.000
66	A	66	PRO	0	0.000	0.020	17.142	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	67	PRO	0	0.019	0.036	14.937	-0.019	-0.019	0.000	0.000	0.000	0.000
68	A	68	PRO	0	-0.022	-0.006	16.013	0.090	0.090	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.031	-0.022	11.447	-0.068	-0.068	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.910	-0.950	11.194	0.802	0.802	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.023	0.002	7.924	0.348	0.348	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.048	-0.013	7.163	-0.048	-0.048	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.002	0.004	6.225	-0.397	-0.397	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.050	-0.035	2.264	-0.168	0.104	1.115	-0.264	-1.123	-0.002
75	A	75	GLY	0	-0.001	-0.006	6.864	0.094	0.094	0.000	0.000	0.000	0.000
76	A	76	SER	0	-0.021	-0.026	8.401	-0.245	-0.245	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.087	-0.046	6.211	-0.240	-0.240	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.951	-0.967	10.313	-0.699	-0.699	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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