FMO DATABASE

FMODB ID: LZ149

Calculation Name: 5N7H-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5N7H

Chain ID: A

ChEMBL ID:

UniProt ID: Q8N4S9

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	105
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-798050.208813
FMO2-HF: Nuclear repulsion	752797.369223
FMO2-HF: Total energy	-45252.83959
FMO2-MP2: Total energy	-45384.381467

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:438:SER)

Summations of interaction energy for fragment #1(A:438: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.
-9.813	-7.447	-0.019	-1.155	-1.192	0.001

Interaction energy analysis for fragmet #1(A:438:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.033 / q_NPA : 0.010

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	440	PRO	0	-0.018	-0.003	3.817	-1.363	0.840	-0.017	-1.143	-1.043	0.001
4	A	441	ASP	-1	-0.781	-0.880	6.539	0.315	0.315	0.000	0.000	0.000	0.000
5	A	442	TYR	0	-0.006	-0.021	9.789	-0.102	-0.102	0.000	0.000	0.000	0.000
6	A	443	VAL	0	0.010	0.001	11.800	-0.138	-0.138	0.000	0.000	0.000	0.000
7	A	444	ALA	0	-0.010	0.003	13.308	-0.069	-0.069	0.000	0.000	0.000	0.000
8	A	445	LYS	1	0.896	0.946	10.838	-1.242	-1.242	0.000	0.000	0.000	0.000
9	A	446	TYR	0	-0.036	-0.005	12.017	-0.059	-0.059	0.000	0.000	0.000	0.000
10	A	447	PRO	0	0.075	0.048	16.765	-0.039	-0.039	0.000	0.000	0.000	0.000
11	A	448	VAL	0	0.013	0.003	19.943	-0.025	-0.025	0.000	0.000	0.000	0.000
12	A	449	ILE	0	-0.035	0.007	22.478	0.010	0.010	0.000	0.000	0.000	0.000
13	A	450	GLN	0	-0.018	-0.016	24.539	-0.022	-0.022	0.000	0.000	0.000	0.000
14	A	451	THR	0	-0.006	-0.014	26.669	-0.017	-0.017	0.000	0.000	0.000	0.000
15	A	452	ASP	-1	-0.769	-0.869	26.904	0.105	0.105	0.000	0.000	0.000	0.000
16	A	453	ASP	-1	-0.899	-0.949	26.217	0.135	0.135	0.000	0.000	0.000	0.000
17	A	454	GLU	-1	-0.916	-0.942	22.902	0.235	0.235	0.000	0.000	0.000	0.000
18	A	455	ARG	1	0.816	0.868	22.334	-0.061	-0.061	0.000	0.000	0.000	0.000
19	A	456	GLU	-1	-0.811	-0.895	23.212	0.053	0.053	0.000	0.000	0.000	0.000
20	A	457	ARG	1	0.912	0.959	19.758	-0.240	-0.240	0.000	0.000	0.000	0.000
21	A	458	TYR	0	-0.045	-0.055	18.487	0.013	0.013	0.000	0.000	0.000	0.000
22	A	459	LYS	1	0.853	0.917	18.756	-0.059	-0.059	0.000	0.000	0.000	0.000
23	A	460	ALA	0	0.009	0.007	19.788	-0.030	-0.030	0.000	0.000	0.000	0.000
24	A	461	VAL	0	-0.011	0.001	13.531	-0.026	-0.026	0.000	0.000	0.000	0.000
25	A	462	PHE	0	-0.021	-0.010	15.407	-0.060	-0.060	0.000	0.000	0.000	0.000
26	A	463	GLN	0	-0.010	-0.021	17.142	-0.036	-0.036	0.000	0.000	0.000	0.000
27	A	464	ASP	-1	-0.861	-0.912	13.320	-0.172	-0.172	0.000	0.000	0.000	0.000
28	A	465	GLN	0	0.026	0.004	9.894	-0.066	-0.066	0.000	0.000	0.000	0.000
29	A	466	PHE	0	-0.017	-0.006	13.653	-0.091	-0.091	0.000	0.000	0.000	0.000
30	A	467	SER	0	-0.065	-0.027	16.288	-0.043	-0.043	0.000	0.000	0.000	0.000
31	A	468	GLU	-1	-0.704	-0.828	8.931	-0.986	-0.986	0.000	0.000	0.000	0.000
32	A	469	TYR	0	-0.022	-0.029	12.347	-0.031	-0.031	0.000	0.000	0.000	0.000
33	A	470	LYS	1	0.824	0.900	13.527	0.268	0.268	0.000	0.000	0.000	0.000
34	A	471	GLU	-1	-0.869	-0.929	15.708	-0.359	-0.359	0.000	0.000	0.000	0.000
35	A	472	LEU	0	0.011	0.011	9.388	-0.021	-0.021	0.000	0.000	0.000	0.000
36	A	473	SER	0	0.003	-0.001	13.685	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	474	ALA	0	-0.025	-0.003	15.776	0.021	0.021	0.000	0.000	0.000	0.000
38	A	475	GLU	-1	-0.842	-0.903	14.425	-0.786	-0.786	0.000	0.000	0.000	0.000
39	A	476	VAL	0	0.020	0.000	12.845	0.014	0.014	0.000	0.000	0.000	0.000
40	A	477	GLN	0	0.012	-0.009	16.146	0.064	0.064	0.000	0.000	0.000	0.000
41	A	478	ALA	0	-0.063	-0.020	19.452	0.041	0.041	0.000	0.000	0.000	0.000
42	A	479	VAL	0	-0.007	0.003	18.146	0.035	0.035	0.000	0.000	0.000	0.000
43	A	480	LEU	0	-0.005	-0.012	16.977	0.025	0.025	0.000	0.000	0.000	0.000
44	A	481	ARG	1	0.940	0.966	20.893	0.338	0.338	0.000	0.000	0.000	0.000
45	A	482	LYS	1	0.880	0.949	23.993	0.289	0.289	0.000	0.000	0.000	0.000
46	A	483	PHE	0	-0.041	-0.024	19.075	0.010	0.010	0.000	0.000	0.000	0.000
47	A	484	ASP	-1	-0.841	-0.919	24.824	-0.260	-0.260	0.000	0.000	0.000	0.000
48	A	485	GLU	-1	-0.927	-0.958	27.006	-0.223	-0.223	0.000	0.000	0.000	0.000
49	A	486	LEU	0	-0.060	-0.050	26.777	0.014	0.014	0.000	0.000	0.000	0.000
50	A	487	ASP	-1	-0.896	-0.945	27.194	-0.233	-0.233	0.000	0.000	0.000	0.000
51	A	488	ALA	0	-0.056	-0.023	30.223	0.014	0.014	0.000	0.000	0.000	0.000
52	A	489	VAL	0	-0.073	-0.024	33.051	0.011	0.011	0.000	0.000	0.000	0.000
53	A	490	MET	0	-0.035	-0.003	31.222	0.015	0.015	0.000	0.000	0.000	0.000
54	A	499	SER	0	0.095	0.051	45.138	0.001	0.001	0.000	0.000	0.000	0.000
55	A	500	ARG	1	0.968	0.967	43.395	0.098	0.098	0.000	0.000	0.000	0.000
56	A	501	GLN	0	0.026	0.007	41.711	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	502	GLU	-1	-0.825	-0.885	39.470	-0.141	-0.141	0.000	0.000	0.000	0.000
58	A	503	HIS	0	0.054	0.026	37.274	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	504	GLU	-1	-0.936	-0.966	36.845	-0.142	-0.142	0.000	0.000	0.000	0.000
60	A	505	ARG	1	0.824	0.879	35.713	0.129	0.129	0.000	0.000	0.000	0.000
61	A	506	ILE	0	0.050	0.032	33.599	-0.013	-0.013	0.000	0.000	0.000	0.000
62	A	507	SER	0	0.006	0.002	32.239	-0.013	-0.013	0.000	0.000	0.000	0.000
63	A	508	ARG	1	0.891	0.957	30.859	0.158	0.158	0.000	0.000	0.000	0.000
64	A	509	ILE	0	0.021	0.006	29.884	-0.017	-0.017	0.000	0.000	0.000	0.000
65	A	510	HIS	0	0.026	0.013	27.606	-0.020	-0.020	0.000	0.000	0.000	0.000
66	A	511	GLU	-1	-0.826	-0.908	25.842	-0.309	-0.309	0.000	0.000	0.000	0.000
67	A	512	GLU	-1	-0.871	-0.919	24.865	-0.380	-0.380	0.000	0.000	0.000	0.000
68	A	513	PHE	0	0.019	-0.003	24.045	-0.042	-0.042	0.000	0.000	0.000	0.000
69	A	514	LYS	1	0.803	0.883	22.399	0.278	0.278	0.000	0.000	0.000	0.000
70	A	515	LYS	1	0.924	0.962	20.689	0.360	0.360	0.000	0.000	0.000	0.000
71	A	516	LYS	1	0.816	0.896	19.254	0.334	0.334	0.000	0.000	0.000	0.000
72	A	517	LYS	1	0.957	0.991	17.893	0.319	0.319	0.000	0.000	0.000	0.000
73	A	518	ASN	0	-0.026	-0.022	16.111	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	519	ASP	-1	-0.845	-0.893	14.950	-0.908	-0.908	0.000	0.000	0.000	0.000
75	A	520	PRO	0	0.032	0.004	11.361	-0.077	-0.077	0.000	0.000	0.000	0.000
76	A	521	THR	0	-0.047	-0.025	10.295	-0.262	-0.262	0.000	0.000	0.000	0.000
77	A	522	PHE	0	0.004	-0.004	11.017	-0.164	-0.164	0.000	0.000	0.000	0.000
78	A	523	LEU	0	-0.028	-0.024	10.543	-0.041	-0.041	0.000	0.000	0.000	0.000
79	A	524	GLU	-1	-0.899	-0.941	4.838	-5.770	-5.677	-0.001	-0.003	-0.089	0.000
80	A	525	LYS	1	0.842	0.904	6.986	0.691	0.691	0.000	0.000	0.000	0.000
81	A	526	LYS	1	0.829	0.901	9.333	0.841	0.841	0.000	0.000	0.000	0.000
82	A	527	GLU	-1	-0.881	-0.932	5.106	-2.426	-2.426	0.000	0.000	0.000	0.000
83	A	528	ARG	1	0.822	0.888	4.618	1.800	1.870	-0.001	-0.009	-0.060	0.000
84	A	529	CYS	0	-0.017	-0.013	6.444	0.530	0.530	0.000	0.000	0.000	0.000
85	A	530	ASP	-1	-0.848	-0.911	9.890	-0.503	-0.503	0.000	0.000	0.000	0.000
86	A	531	TYR	0	-0.028	-0.039	6.759	0.062	0.062	0.000	0.000	0.000	0.000
87	A	532	LEU	0	-0.032	-0.019	8.325	0.296	0.296	0.000	0.000	0.000	0.000
88	A	533	LYS	1	0.985	1.010	10.261	0.372	0.372	0.000	0.000	0.000	0.000
89	A	534	ASN	0	-0.022	-0.006	11.996	0.073	0.073	0.000	0.000	0.000	0.000
90	A	535	LYS	1	0.902	0.956	9.021	-0.054	-0.054	0.000	0.000	0.000	0.000
91	A	536	LEU	0	-0.026	-0.016	12.565	0.069	0.069	0.000	0.000	0.000	0.000
92	A	537	SER	0	-0.052	-0.037	15.255	0.025	0.025	0.000	0.000	0.000	0.000
93	A	538	HIS	0	-0.044	-0.011	15.224	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	539	ILE	0	0.005	-0.001	13.836	0.007	0.007	0.000	0.000	0.000	0.000
95	A	540	LYS	1	0.938	0.975	17.954	0.035	0.035	0.000	0.000	0.000	0.000
96	A	541	GLN	0	-0.075	-0.046	20.643	0.014	0.014	0.000	0.000	0.000	0.000
97	A	542	ARG	1	0.870	0.931	19.337	-0.270	-0.270	0.000	0.000	0.000	0.000
98	A	543	ILE	0	0.004	0.000	20.835	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	544	GLN	0	-0.014	-0.014	24.031	-0.021	-0.021	0.000	0.000	0.000	0.000
100	A	545	GLU	-1	-0.888	-0.925	24.550	0.179	0.179	0.000	0.000	0.000	0.000
101	A	546	TYR	0	0.018	-0.032	26.344	0.000	0.000	0.000	0.000	0.000	0.000
102	A	547	ASP	-1	-0.769	-0.850	28.120	0.061	0.061	0.000	0.000	0.000	0.000
103	A	548	LYS	1	0.889	0.947	29.297	-0.093	-0.093	0.000	0.000	0.000	0.000
104	A	549	VAL	0	-0.070	-0.028	30.693	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	550	MET	0	-0.053	-0.004	31.343	-0.007	-0.007	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:438:SER)