FMO DATABASE

FMODB ID: JLQV9

Calculation Name: 1NLW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1NLW

Chain ID: A

ChEMBL ID:

UniProt ID: Q05195

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	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	79
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-419758.139952
FMO2-HF: Nuclear repulsion	387624.695737
FMO2-HF: Total energy	-32133.444215
FMO2-MP2: Total energy	-32228.909125

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:2:SER)

Summations of interaction energy for fragment #1(A:2: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.
-6.545	-0.126	3.859	-4.953	-5.324	0.002

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.099 / q_NPA : 0.050

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	4	SER	0	-0.016	0.000	2.770	-8.284	-3.377	0.270	-2.590	-2.587	0.003
4	A	5	THR	0	0.019	-0.001	1.865	-1.649	-0.347	3.590	-2.313	-2.578	-0.001
5	A	6	HIS	0	0.024	0.013	4.433	0.941	1.151	-0.001	-0.050	-0.159	0.000
6	A	7	ASN	0	-0.014	-0.031	6.835	0.387	0.387	0.000	0.000	0.000	0.000
7	A	8	GLU	-1	-0.792	-0.868	7.457	-0.549	-0.549	0.000	0.000	0.000	0.000
8	A	9	MET	0	-0.002	0.003	7.210	0.320	0.320	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.778	-0.843	10.493	-0.141	-0.141	0.000	0.000	0.000	0.000
10	A	11	LYS	1	0.807	0.878	12.218	0.691	0.691	0.000	0.000	0.000	0.000
11	A	12	ASN	0	0.050	0.025	13.284	0.153	0.153	0.000	0.000	0.000	0.000
12	A	13	ARG	1	0.878	0.919	14.649	0.417	0.417	0.000	0.000	0.000	0.000
13	A	14	ARG	1	0.911	0.924	14.443	0.329	0.329	0.000	0.000	0.000	0.000
14	A	15	ALA	0	-0.017	0.006	17.967	0.049	0.049	0.000	0.000	0.000	0.000
15	A	16	HIS	0	0.036	0.012	18.010	0.059	0.059	0.000	0.000	0.000	0.000
16	A	17	LEU	0	-0.016	-0.001	20.850	0.031	0.031	0.000	0.000	0.000	0.000
17	A	18	ARG	1	0.953	0.963	19.996	0.225	0.225	0.000	0.000	0.000	0.000
18	A	19	LEU	0	0.029	0.021	22.915	0.022	0.022	0.000	0.000	0.000	0.000
19	A	20	SER	0	-0.055	-0.023	25.124	0.017	0.017	0.000	0.000	0.000	0.000
20	A	21	LEU	0	-0.044	-0.021	26.958	0.016	0.016	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.792	-0.892	27.911	-0.103	-0.103	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.986	1.003	29.890	0.169	0.169	0.000	0.000	0.000	0.000
23	A	24	LEU	0	-0.055	-0.029	31.668	0.009	0.009	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.794	0.854	30.961	0.109	0.109	0.000	0.000	0.000	0.000
25	A	26	GLY	0	0.000	0.025	34.450	0.006	0.006	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.035	-0.011	36.364	0.006	0.006	0.000	0.000	0.000	0.000
27	A	28	VAL	0	-0.007	-0.005	38.262	0.002	0.002	0.000	0.000	0.000	0.000
28	A	29	PRO	0	0.030	0.013	40.351	0.000	0.000	0.000	0.000	0.000	0.000
29	A	30	LEU	0	0.001	-0.009	36.752	0.002	0.002	0.000	0.000	0.000	0.000
30	A	31	GLY	0	-0.014	-0.007	40.582	0.005	0.005	0.000	0.000	0.000	0.000
31	A	32	PRO	0	-0.013	0.016	42.611	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	33	ASP	-1	-0.795	-0.889	43.925	-0.038	-0.038	0.000	0.000	0.000	0.000
33	A	34	SER	0	-0.011	-0.026	39.160	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	35	SER	0	-0.050	-0.009	37.576	0.002	0.002	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.963	0.971	35.934	0.031	0.031	0.000	0.000	0.000	0.000
36	A	37	HIS	0	0.109	0.066	27.956	0.000	0.000	0.000	0.000	0.000	0.000
37	A	38	THR	0	-0.040	-0.008	32.154	0.000	0.000	0.000	0.000	0.000	0.000
38	A	39	THR	0	-0.009	0.013	27.837	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	40	LEU	0	0.055	-0.014	30.931	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	41	SER	0	0.050	0.024	33.504	0.001	0.001	0.000	0.000	0.000	0.000
41	A	42	LEU	0	0.002	0.019	31.758	0.002	0.002	0.000	0.000	0.000	0.000
42	A	43	LEU	0	0.034	0.006	30.167	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	44	THR	0	-0.045	-0.023	34.584	0.002	0.002	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.862	0.928	38.053	0.053	0.053	0.000	0.000	0.000	0.000
45	A	46	ALA	0	0.043	0.023	36.284	0.001	0.001	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.969	0.995	38.044	0.051	0.051	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.005	-0.016	39.495	0.001	0.001	0.000	0.000	0.000	0.000
48	A	49	HIS	0	0.040	0.024	41.306	0.004	0.004	0.000	0.000	0.000	0.000
49	A	50	ILE	0	0.009	0.003	37.855	0.001	0.001	0.000	0.000	0.000	0.000
50	A	51	LYS	1	0.836	0.892	42.117	0.058	0.058	0.000	0.000	0.000	0.000
51	A	52	LYS	1	0.894	0.959	45.124	0.044	0.044	0.000	0.000	0.000	0.000
52	A	53	LEU	0	0.006	0.001	42.995	0.002	0.002	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.758	-0.866	43.694	-0.057	-0.057	0.000	0.000	0.000	0.000
54	A	55	ASP	-1	-0.864	-0.921	47.703	-0.037	-0.037	0.000	0.000	0.000	0.000
55	A	56	SER	0	-0.052	-0.046	50.290	0.003	0.003	0.000	0.000	0.000	0.000
56	A	57	ASP	-1	-0.900	-0.934	49.442	-0.052	-0.052	0.000	0.000	0.000	0.000
57	A	58	ARG	1	0.950	0.980	48.374	0.047	0.047	0.000	0.000	0.000	0.000
58	A	59	LYS	1	0.845	0.902	53.521	0.038	0.038	0.000	0.000	0.000	0.000
59	A	60	ALA	0	0.011	0.019	54.308	0.002	0.002	0.000	0.000	0.000	0.000
60	A	61	VAL	0	0.026	0.002	53.626	0.001	0.001	0.000	0.000	0.000	0.000
61	A	62	HIS	0	0.005	0.008	56.606	0.000	0.000	0.000	0.000	0.000	0.000
62	A	63	GLN	0	0.037	0.013	59.415	0.002	0.002	0.000	0.000	0.000	0.000
63	A	64	ILE	0	0.011	0.010	57.095	0.001	0.001	0.000	0.000	0.000	0.000
64	A	65	ASP	-1	-0.788	-0.854	60.917	-0.032	-0.032	0.000	0.000	0.000	0.000
65	A	66	GLN	0	-0.033	-0.030	62.674	0.002	0.002	0.000	0.000	0.000	0.000
66	A	67	LEU	0	0.034	0.022	62.969	0.001	0.001	0.000	0.000	0.000	0.000
67	A	68	GLN	0	0.002	0.003	61.810	0.001	0.001	0.000	0.000	0.000	0.000
68	A	69	ARG	1	0.747	0.840	64.207	0.032	0.032	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.929	-0.961	68.766	-0.027	-0.027	0.000	0.000	0.000	0.000
70	A	71	GLN	0	-0.004	-0.008	67.532	0.001	0.001	0.000	0.000	0.000	0.000
71	A	72	ARG	1	0.964	0.969	65.969	0.033	0.033	0.000	0.000	0.000	0.000
72	A	73	HIS	0	-0.048	-0.007	72.365	0.001	0.001	0.000	0.000	0.000	0.000
73	A	74	LEU	0	0.046	0.025	72.915	0.001	0.001	0.000	0.000	0.000	0.000
74	A	75	LYS	1	0.942	0.976	72.771	0.029	0.029	0.000	0.000	0.000	0.000
75	A	76	ARG	1	0.963	0.967	74.103	0.026	0.026	0.000	0.000	0.000	0.000
76	A	77	GLN	0	-0.060	-0.030	78.465	0.000	0.000	0.000	0.000	0.000	0.000
77	A	78	LEU	0	-0.042	-0.025	78.477	0.001	0.001	0.000	0.000	0.000	0.000
78	A	79	GLU	-1	-0.948	-0.955	79.463	-0.024	-0.024	0.000	0.000	0.000	0.000
79	A	80	LYS	1	0.907	0.969	82.020	0.021	0.021	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)