FMO DATABASE

FMODB ID: 396RL

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	OptH
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	-797134.385859
FMO2-HF: Nuclear repulsion	751882.463009
FMO2-HF: Total energy	-45251.92285
FMO2-MP2: Total energy	-45383.41293

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.
6.118	8.366	-0.023	-1.087	-1.138	0

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 : 0.049 / q_NPA : 0.011

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].
3	A	440	PRO	0	-0.031	-0.006	3.879	-0.738	1.319	-0.020	-1.078	-0.960
4	A	441	ASP	-1	-0.783	-0.886	5.994	0.249	0.249	0.000	0.000	0.000
5	A	442	TYR	0	-0.006	-0.019	9.500	-0.105	-0.105	0.000	0.000	0.000
6	A	443	VAL	0	0.015	0.011	11.716	-0.015	-0.015	0.000	0.000	0.000
7	A	444	ALA	0	-0.012	0.003	12.608	-0.025	-0.025	0.000	0.000	0.000
8	A	445	LYS	1	0.892	0.943	9.766	0.497	0.497	0.000	0.000	0.000
9	A	446	TYR	0	-0.018	0.005	12.270	-0.064	-0.064	0.000	0.000	0.000
10	A	447	PRO	0	0.074	0.057	16.507	0.042	0.042	0.000	0.000	0.000
11	A	448	VAL	0	0.004	0.003	19.507	-0.010	-0.010	0.000	0.000	0.000
12	A	449	ILE	0	-0.025	0.009	22.351	-0.010	-0.010	0.000	0.000	0.000
13	A	450	GLN	0	-0.004	-0.005	24.407	0.020	0.020	0.000	0.000	0.000
14	A	451	THR	0	0.013	0.017	26.569	0.003	0.003	0.000	0.000	0.000
15	A	452	ASP	-1	-0.783	-0.905	26.879	-0.081	-0.081	0.000	0.000	0.000
16	A	453	ASP	-1	-0.905	-0.950	26.184	-0.128	-0.128	0.000	0.000	0.000
17	A	454	GLU	-1	-0.975	-0.999	22.458	-0.139	-0.139	0.000	0.000	0.000
18	A	455	ARG	1	0.821	0.886	22.309	0.067	0.067	0.000	0.000	0.000
19	A	456	GLU	-1	-0.876	-0.957	23.186	-0.127	-0.127	0.000	0.000	0.000
20	A	457	ARG	1	0.934	0.970	19.720	0.169	0.169	0.000	0.000	0.000
21	A	458	TYR	0	-0.045	-0.060	18.460	-0.044	-0.044	0.000	0.000	0.000
22	A	459	LYS	1	0.923	0.970	18.730	0.113	0.113	0.000	0.000	0.000
23	A	460	ALA	0	0.009	0.007	19.726	-0.004	-0.004	0.000	0.000	0.000
24	A	461	VAL	0	-0.018	-0.002	13.517	-0.025	-0.025	0.000	0.000	0.000
25	A	462	PHE	0	-0.026	-0.010	15.382	-0.024	-0.024	0.000	0.000	0.000
26	A	463	GLN	0	-0.024	-0.029	17.075	-0.003	-0.003	0.000	0.000	0.000
27	A	464	ASP	-1	-0.860	-0.911	13.445	-0.474	-0.474	0.000	0.000	0.000
28	A	465	GLN	0	0.003	-0.018	9.868	-0.160	-0.160	0.000	0.000	0.000
29	A	466	PHE	0	-0.021	-0.011	13.594	0.034	0.034	0.000	0.000	0.000
30	A	467	SER	0	-0.075	-0.031	16.226	0.038	0.038	0.000	0.000	0.000
31	A	468	GLU	-1	-0.706	-0.839	9.070	-0.766	-0.766	0.000	0.000	0.000
32	A	469	TYR	0	-0.018	-0.026	12.438	0.043	0.043	0.000	0.000	0.000
33	A	470	LYS	1	0.916	0.953	13.476	0.153	0.153	0.000	0.000	0.000
34	A	471	GLU	-1	-0.957	-0.977	15.251	-0.133	-0.133	0.000	0.000	0.000
35	A	472	LEU	0	0.024	0.012	9.154	0.027	0.027	0.000	0.000	0.000
36	A	473	SER	0	-0.008	-0.011	13.659	0.070	0.070	0.000	0.000	0.000
37	A	474	ALA	0	-0.031	-0.005	15.739	0.029	0.029	0.000	0.000	0.000
38	A	475	GLU	-1	-0.864	-0.920	14.875	0.058	0.058	0.000	0.000	0.000
39	A	476	VAL	0	0.028	0.002	12.817	0.024	0.024	0.000	0.000	0.000
40	A	477	GLN	0	-0.006	-0.018	16.130	0.009	0.009	0.000	0.000	0.000
41	A	478	ALA	0	-0.088	-0.030	19.428	0.000	0.000	0.000	0.000	0.000
42	A	479	VAL	0	-0.010	0.002	17.956	-0.004	-0.004	0.000	0.000	0.000
43	A	480	LEU	0	-0.006	-0.015	17.148	0.005	0.005	0.000	0.000	0.000
44	A	481	ARG	1	0.979	0.982	21.077	-0.084	-0.084	0.000	0.000	0.000
45	A	482	LYS	1	0.974	1.007	23.994	-0.087	-0.087	0.000	0.000	0.000
46	A	483	PHE	0	-0.065	-0.038	19.721	-0.001	-0.001	0.000	0.000	0.000
47	A	484	ASP	-1	-0.851	-0.921	25.250	0.150	0.150	0.000	0.000	0.000
48	A	485	GLU	-1	-0.974	-0.992	27.407	0.069	0.069	0.000	0.000	0.000
49	A	486	LEU	0	-0.073	-0.059	27.420	-0.007	-0.007	0.000	0.000	0.000
50	A	487	ASP	-1	-0.912	-0.945	28.166	0.139	0.139	0.000	0.000	0.000
51	A	488	ALA	0	-0.054	-0.024	30.897	-0.004	-0.004	0.000	0.000	0.000
52	A	489	VAL	0	-0.074	-0.023	33.668	-0.007	-0.007	0.000	0.000	0.000
53	A	490	MET	0	-0.030	-0.003	32.497	-0.007	-0.007	0.000	0.000	0.000
54	A	499	SER	0	0.100	0.053	45.951	-0.001	-0.001	0.000	0.000	0.000
55	A	500	ARG	1	0.963	0.967	44.209	-0.047	-0.047	0.000	0.000	0.000
56	A	501	GLN	0	0.045	0.020	42.578	0.002	0.002	0.000	0.000	0.000
57	A	502	GLU	-1	-0.977	-0.984	40.439	0.063	0.063	0.000	0.000	0.000
58	A	503	HIS	0	0.061	0.027	38.768	0.002	0.002	0.000	0.000	0.000
59	A	504	GLU	-1	-0.965	-0.986	37.671	0.058	0.058	0.000	0.000	0.000
60	A	505	ARG	1	0.932	0.952	36.520	-0.054	-0.054	0.000	0.000	0.000
61	A	506	ILE	0	0.041	0.031	34.369	0.004	0.004	0.000	0.000	0.000
62	A	507	SER	0	0.025	0.017	33.042	0.008	0.008	0.000	0.000	0.000
63	A	508	ARG	1	0.928	0.975	31.674	-0.059	-0.059	0.000	0.000	0.000
64	A	509	ILE	0	0.005	-0.003	30.669	0.004	0.004	0.000	0.000	0.000
65	A	510	HIS	0	0.026	0.014	28.134	0.004	0.004	0.000	0.000	0.000
66	A	511	GLU	-1	-0.954	-0.984	26.988	0.161	0.161	0.000	0.000	0.000
67	A	512	GLU	-1	-0.976	-0.996	25.806	0.126	0.126	0.000	0.000	0.000
68	A	513	PHE	0	0.073	0.025	24.775	0.015	0.015	0.000	0.000	0.000
69	A	514	LYS	1	0.908	0.953	22.721	-0.194	-0.194	0.000	0.000	0.000
70	A	515	LYS	1	0.928	0.965	21.518	-0.099	-0.099	0.000	0.000	0.000
71	A	516	LYS	1	0.910	0.967	20.041	-0.102	-0.102	0.000	0.000	0.000
72	A	517	LYS	1	0.953	0.985	18.504	-0.230	-0.230	0.000	0.000	0.000
73	A	518	ASN	0	-0.020	-0.021	16.990	0.019	0.019	0.000	0.000	0.000
74	A	519	ASP	-1	-0.866	-0.914	15.885	0.290	0.290	0.000	0.000	0.000
75	A	520	PRO	0	0.037	0.009	12.129	0.041	0.041	0.000	0.000	0.000
76	A	521	THR	0	-0.047	-0.023	11.038	0.093	0.093	0.000	0.000	0.000
77	A	522	PHE	0	0.016	0.007	11.149	0.017	0.017	0.000	0.000	0.000
78	A	523	LEU	0	-0.036	-0.028	11.542	0.017	0.017	0.000	0.000	0.000
79	A	524	GLU	-1	-0.876	-0.928	5.400	2.746	2.794	-0.001	0.000	-0.047
80	A	525	LYS	1	0.850	0.920	6.991	-0.086	-0.086	0.000	0.000	0.000
81	A	526	LYS	1	0.872	0.923	9.334	-0.646	-0.646	0.000	0.000	0.000
82	A	527	GLU	-1	-0.881	-0.929	5.401	3.854	3.916	-0.001	-0.001	-0.059
83	A	528	ARG	1	0.831	0.899	4.798	1.204	1.285	-0.001	-0.008	-0.072
84	A	529	CYS	0	-0.048	-0.018	6.403	-0.244	-0.244	0.000	0.000	0.000
85	A	530	ASP	-1	-0.844	-0.918	10.106	0.477	0.477	0.000	0.000	0.000
86	A	531	TYR	0	-0.037	-0.044	6.673	-0.410	-0.410	0.000	0.000	0.000
87	A	532	LEU	0	-0.023	-0.020	8.193	-0.132	-0.132	0.000	0.000	0.000
88	A	533	LYS	1	0.983	1.010	10.188	-0.209	-0.209	0.000	0.000	0.000
89	A	534	ASN	0	-0.024	-0.002	11.761	-0.084	-0.084	0.000	0.000	0.000
90	A	535	LYS	1	0.922	0.978	9.046	0.760	0.760	0.000	0.000	0.000
91	A	536	LEU	0	-0.023	-0.017	12.483	-0.015	-0.015	0.000	0.000	0.000
92	A	537	SER	0	-0.054	-0.039	15.176	0.006	0.006	0.000	0.000	0.000
93	A	538	HIS	0	-0.037	-0.012	15.228	0.028	0.028	0.000	0.000	0.000
94	A	539	ILE	0	0.000	-0.004	13.846	-0.005	-0.005	0.000	0.000	0.000
95	A	540	LYS	1	0.939	0.977	17.947	0.021	0.021	0.000	0.000	0.000
96	A	541	GLN	0	-0.045	-0.019	20.559	0.002	0.002	0.000	0.000	0.000
97	A	542	ARG	1	0.880	0.942	19.367	0.038	0.038	0.000	0.000	0.000
98	A	543	ILE	0	0.008	0.002	20.778	0.000	0.000	0.000	0.000	0.000
99	A	544	GLN	0	-0.017	-0.014	24.004	0.005	0.005	0.000	0.000	0.000
100	A	545	GLU	-1	-0.942	-0.980	24.517	-0.014	-0.014	0.000	0.000	0.000
101	A	546	TYR	0	0.018	0.002	26.295	0.004	0.004	0.000	0.000	0.000
102	A	547	ASP	-1	-0.768	-0.861	28.093	-0.061	-0.061	0.000	0.000	0.000
103	A	548	LYS	1	0.884	0.945	29.050	0.003	0.003	0.000	0.000	0.000
104	A	549	VAL	0	-0.064	-0.020	30.557	0.003	0.003	0.000	0.000	0.000
105	A	550	MET	0	-0.021	0.009	31.298	0.003	0.003	0.000	0.000	0.000

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