FMO DATABASE

FMODB ID: V57Q1

Calculation Name: 1NHL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1NHL

Chain ID: A

ChEMBL ID:

UniProt ID: O00161

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	OptHSide
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	54
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-217745.330358
FMO2-HF: Nuclear repulsion	195668.096096
FMO2-HF: Total energy	-22077.234262
FMO2-MP2: Total energy	-22140.752198

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:28:SER)

Summations of interaction energy for fragment #1(A:28: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.
-8.867	-4.401	0.527	-1.633	-3.361	0.003

Interaction energy analysis for fragmet #1(A:28:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.053 / q_NPA : 0.004

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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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	30	ARG	1	1.025	1.019	3.668	-4.497	-3.073	0.018	-0.553	-0.889	0.001
4	A	31	ARG	1	0.930	0.957	2.749	-4.089	-2.442	0.441	-0.545	-1.544	0.002
5	A	32	ILE	0	0.032	0.007	3.048	-0.969	0.343	0.069	-0.532	-0.850	0.000
6	A	33	LEU	0	0.005	0.005	5.290	0.423	0.506	-0.001	-0.003	-0.078	0.000
7	A	34	GLY	0	0.006	0.003	7.347	0.116	0.116	0.000	0.000	0.000	0.000
8	A	35	LEU	0	0.022	0.000	6.157	-0.029	-0.029	0.000	0.000	0.000	0.000
9	A	36	ALA	0	-0.009	0.008	9.429	0.054	0.054	0.000	0.000	0.000	0.000
10	A	37	ILE	0	-0.004	-0.006	11.353	0.074	0.074	0.000	0.000	0.000	0.000
11	A	38	GLU	-1	-0.918	-0.960	12.283	0.084	0.084	0.000	0.000	0.000	0.000
12	A	39	SER	0	-0.011	-0.014	13.210	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	40	GLN	0	-0.034	-0.010	15.005	0.026	0.026	0.000	0.000	0.000	0.000
14	A	41	ASP	-1	-0.813	-0.898	17.466	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	42	ALA	0	0.009	0.007	17.859	0.012	0.012	0.000	0.000	0.000	0.000
16	A	43	GLY	0	0.016	0.020	19.208	0.004	0.004	0.000	0.000	0.000	0.000
17	A	44	ILE	0	0.021	0.009	20.999	0.011	0.011	0.000	0.000	0.000	0.000
18	A	45	LYS	1	0.845	0.927	21.630	0.035	0.035	0.000	0.000	0.000	0.000
19	A	46	THR	0	-0.020	-0.019	22.422	0.003	0.003	0.000	0.000	0.000	0.000
20	A	47	ILE	0	-0.002	-0.010	24.658	0.004	0.004	0.000	0.000	0.000	0.000
21	A	48	THR	0	-0.028	-0.023	27.054	0.010	0.010	0.000	0.000	0.000	0.000
22	A	49	MET	0	-0.013	-0.013	27.255	0.006	0.006	0.000	0.000	0.000	0.000
23	A	50	LEU	0	-0.041	-0.015	28.105	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	51	ASP	-1	-0.940	-0.960	31.220	-0.054	-0.054	0.000	0.000	0.000	0.000
25	A	52	GLU	-1	-0.948	-0.977	32.802	-0.035	-0.035	0.000	0.000	0.000	0.000
26	A	53	GLN	0	-0.060	-0.038	31.998	0.000	0.000	0.000	0.000	0.000	0.000
27	A	54	LYS	1	0.905	0.944	35.234	0.066	0.066	0.000	0.000	0.000	0.000
28	A	55	GLU	-1	-0.809	-0.895	37.181	-0.036	-0.036	0.000	0.000	0.000	0.000
29	A	56	GLN	0	-0.011	0.004	38.140	0.007	0.007	0.000	0.000	0.000	0.000
30	A	57	LEU	0	-0.014	-0.015	37.402	0.001	0.001	0.000	0.000	0.000	0.000
31	A	58	ASN	0	-0.002	0.004	40.999	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	59	ARG	1	0.919	0.955	40.162	0.037	0.037	0.000	0.000	0.000	0.000
33	A	60	ILE	0	-0.043	-0.016	41.847	0.002	0.002	0.000	0.000	0.000	0.000
34	A	61	GLU	-1	-0.959	-0.973	44.444	-0.055	-0.055	0.000	0.000	0.000	0.000
35	A	62	GLU	-1	-0.898	-0.958	46.696	-0.032	-0.032	0.000	0.000	0.000	0.000
36	A	63	GLY	0	0.008	0.006	48.477	0.002	0.002	0.000	0.000	0.000	0.000
37	A	64	LEU	0	-0.047	-0.043	47.923	0.001	0.001	0.000	0.000	0.000	0.000
38	A	65	ASP	-1	-0.876	-0.927	51.073	-0.038	-0.038	0.000	0.000	0.000	0.000
39	A	66	GLN	0	-0.025	0.002	51.762	0.003	0.003	0.000	0.000	0.000	0.000
40	A	67	ILE	0	0.033	0.028	52.594	0.001	0.001	0.000	0.000	0.000	0.000
41	A	68	ASN	0	-0.069	-0.053	54.582	0.002	0.002	0.000	0.000	0.000	0.000
42	A	69	LYS	1	0.841	0.918	56.003	0.034	0.034	0.000	0.000	0.000	0.000
43	A	70	ASP	-1	-0.743	-0.855	59.394	-0.024	-0.024	0.000	0.000	0.000	0.000
44	A	71	MET	0	-0.104	-0.035	58.929	0.001	0.001	0.000	0.000	0.000	0.000
45	A	72	ARG	1	0.788	0.875	59.845	0.031	0.031	0.000	0.000	0.000	0.000
46	A	73	GLU	-1	-0.895	-0.957	62.546	-0.023	-0.023	0.000	0.000	0.000	0.000
47	A	74	THR	0	0.020	0.011	63.893	0.001	0.001	0.000	0.000	0.000	0.000
48	A	75	GLU	-1	-0.884	-0.933	64.143	-0.030	-0.030	0.000	0.000	0.000	0.000
49	A	76	LYS	1	0.862	0.910	65.330	0.029	0.029	0.000	0.000	0.000	0.000
50	A	77	THR	0	0.024	0.008	68.960	0.001	0.001	0.000	0.000	0.000	0.000
51	A	78	LEU	0	-0.050	-0.021	67.899	0.001	0.001	0.000	0.000	0.000	0.000
52	A	79	THR	0	-0.024	-0.021	70.943	0.000	0.000	0.000	0.000	0.000	0.000
53	A	80	GLU	-1	-1.030	-0.990	73.346	-0.019	-0.019	0.000	0.000	0.000	0.000
54	A	81	LEU	0	-0.106	-0.040	73.036	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:28:SER)