FMO DATABASE

FMODB ID: 94392

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

Total energy (hartree)

FMO2-HF: Electronic energy	-800701.339154
FMO2-HF: Nuclear repulsion	755448.183719
FMO2-HF: Total energy	-45253.155435
FMO2-MP2: Total energy	-45384.697844

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.
-11.132	-8.668	-0.017	-1.099	-1.348	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 : 0.039 / q_NPA : 0.014

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	-0.008	0.002	3.794	-1.594	0.518	-0.015	-1.053	-1.044
4	A	441	ASP	-1	-0.760	-0.865	6.386	0.239	0.239	0.000	0.000	0.000
5	A	442	TYR	0	-0.002	-0.008	9.830	-0.087	-0.087	0.000	0.000	0.000
6	A	443	VAL	0	-0.018	-0.022	12.141	-0.155	-0.155	0.000	0.000	0.000
7	A	444	ALA	0	-0.012	-0.011	13.986	-0.087	-0.087	0.000	0.000	0.000
8	A	445	LYS	1	0.889	0.948	11.330	-1.273	-1.273	0.000	0.000	0.000
9	A	446	TYR	0	-0.010	0.008	12.145	-0.041	-0.041	0.000	0.000	0.000
10	A	447	PRO	0	0.072	0.045	17.064	-0.038	-0.038	0.000	0.000	0.000
11	A	448	VAL	0	0.004	0.004	20.208	-0.024	-0.024	0.000	0.000	0.000
12	A	449	ILE	0	-0.033	0.003	22.538	0.011	0.011	0.000	0.000	0.000
13	A	450	GLN	0	-0.030	-0.027	24.762	-0.025	-0.025	0.000	0.000	0.000
14	A	451	THR	0	0.000	-0.019	26.934	-0.016	-0.016	0.000	0.000	0.000
15	A	452	ASP	-1	-0.770	-0.867	26.965	0.129	0.129	0.000	0.000	0.000
16	A	453	ASP	-1	-0.881	-0.935	26.304	0.160	0.160	0.000	0.000	0.000
17	A	454	GLU	-1	-0.912	-0.916	22.966	0.271	0.271	0.000	0.000	0.000
18	A	455	ARG	1	0.803	0.869	22.403	-0.082	-0.082	0.000	0.000	0.000
19	A	456	GLU	-1	-0.778	-0.878	23.192	0.082	0.082	0.000	0.000	0.000
20	A	457	ARG	1	0.901	0.935	19.831	-0.273	-0.273	0.000	0.000	0.000
21	A	458	TYR	0	-0.021	-0.040	18.510	0.019	0.019	0.000	0.000	0.000
22	A	459	LYS	1	0.838	0.910	18.760	-0.085	-0.085	0.000	0.000	0.000
23	A	460	ALA	0	-0.003	0.002	19.813	-0.031	-0.031	0.000	0.000	0.000
24	A	461	VAL	0	-0.010	-0.007	13.550	-0.026	-0.026	0.000	0.000	0.000
25	A	462	PHE	0	-0.018	-0.009	15.228	-0.051	-0.051	0.000	0.000	0.000
26	A	463	GLN	0	-0.008	-0.023	17.120	-0.036	-0.036	0.000	0.000	0.000
27	A	464	ASP	-1	-0.852	-0.907	13.075	-0.096	-0.096	0.000	0.000	0.000
28	A	465	GLN	0	0.036	0.022	9.632	-0.015	-0.015	0.000	0.000	0.000
29	A	466	PHE	0	-0.016	-0.010	13.237	-0.103	-0.103	0.000	0.000	0.000
30	A	467	SER	0	-0.085	-0.052	15.984	-0.051	-0.051	0.000	0.000	0.000
31	A	468	GLU	-1	-0.720	-0.836	8.295	-1.001	-1.001	0.000	0.000	0.000
32	A	469	TYR	0	-0.016	-0.019	12.098	-0.049	-0.049	0.000	0.000	0.000
33	A	470	LYS	1	0.854	0.914	13.140	0.251	0.251	0.000	0.000	0.000
34	A	471	GLU	-1	-0.863	-0.919	15.257	-0.372	-0.372	0.000	0.000	0.000
35	A	472	LEU	0	0.011	0.008	8.907	-0.021	-0.021	0.000	0.000	0.000
36	A	473	SER	0	-0.006	-0.008	13.029	-0.016	-0.016	0.000	0.000	0.000
37	A	474	ALA	0	-0.021	-0.004	15.186	0.027	0.027	0.000	0.000	0.000
38	A	475	GLU	-1	-0.850	-0.900	14.041	-0.855	-0.855	0.000	0.000	0.000
39	A	476	VAL	0	0.036	0.010	12.240	0.029	0.029	0.000	0.000	0.000
40	A	477	GLN	0	0.011	-0.002	15.637	0.066	0.066	0.000	0.000	0.000
41	A	478	ALA	0	-0.062	-0.019	18.847	0.050	0.050	0.000	0.000	0.000
42	A	479	VAL	0	-0.018	-0.010	17.475	0.034	0.034	0.000	0.000	0.000
43	A	480	LEU	0	-0.023	-0.018	16.550	0.025	0.025	0.000	0.000	0.000
44	A	481	ARG	1	0.934	0.963	20.221	0.347	0.347	0.000	0.000	0.000
45	A	482	LYS	1	0.826	0.907	23.259	0.303	0.303	0.000	0.000	0.000
46	A	483	PHE	0	-0.035	-0.026	18.731	0.008	0.008	0.000	0.000	0.000
47	A	484	ASP	-1	-0.833	-0.914	24.441	-0.269	-0.269	0.000	0.000	0.000
48	A	485	GLU	-1	-0.874	-0.918	26.792	-0.241	-0.241	0.000	0.000	0.000
49	A	486	LEU	0	-0.044	-0.036	26.394	0.015	0.015	0.000	0.000	0.000
50	A	487	ASP	-1	-0.878	-0.944	26.654	-0.249	-0.249	0.000	0.000	0.000
51	A	488	ALA	0	-0.021	-0.008	29.739	0.016	0.016	0.000	0.000	0.000
52	A	489	VAL	0	-0.072	-0.025	32.363	0.013	0.013	0.000	0.000	0.000
53	A	490	MET	0	-0.096	-0.029	30.449	0.021	0.021	0.000	0.000	0.000
54	A	499	SER	0	0.106	0.057	44.543	0.002	0.002	0.000	0.000	0.000
55	A	500	ARG	1	0.977	0.967	42.819	0.106	0.106	0.000	0.000	0.000
56	A	501	GLN	0	0.017	0.006	41.154	-0.004	-0.004	0.000	0.000	0.000
57	A	502	GLU	-1	-0.782	-0.856	38.877	-0.152	-0.152	0.000	0.000	0.000
58	A	503	HIS	0	0.045	0.030	36.504	-0.004	-0.004	0.000	0.000	0.000
59	A	504	GLU	-1	-0.876	-0.917	36.338	-0.158	-0.158	0.000	0.000	0.000
60	A	505	ARG	1	0.804	0.871	35.168	0.136	0.136	0.000	0.000	0.000
61	A	506	ILE	0	0.066	0.030	33.300	-0.013	-0.013	0.000	0.000	0.000
62	A	507	SER	0	-0.017	-0.024	31.930	-0.015	-0.015	0.000	0.000	0.000
63	A	508	ARG	1	0.789	0.877	30.551	0.164	0.164	0.000	0.000	0.000
64	A	509	ILE	0	0.010	0.011	29.468	-0.016	-0.016	0.000	0.000	0.000
65	A	510	HIS	0	0.028	0.021	26.944	-0.024	-0.024	0.000	0.000	0.000
66	A	511	GLU	-1	-0.776	-0.890	25.246	-0.339	-0.339	0.000	0.000	0.000
67	A	512	GLU	-1	-0.866	-0.897	24.084	-0.418	-0.418	0.000	0.000	0.000
68	A	513	PHE	0	0.025	0.002	23.295	-0.049	-0.049	0.000	0.000	0.000
69	A	514	LYS	1	0.779	0.876	21.837	0.306	0.306	0.000	0.000	0.000
70	A	515	LYS	1	0.954	0.973	20.180	0.403	0.403	0.000	0.000	0.000
71	A	516	LYS	1	0.800	0.875	18.611	0.350	0.350	0.000	0.000	0.000
72	A	517	LYS	1	0.934	0.988	17.677	0.335	0.335	0.000	0.000	0.000
73	A	518	ASN	0	-0.064	-0.040	15.422	0.024	0.024	0.000	0.000	0.000
74	A	519	ASP	-1	-0.818	-0.881	14.472	-0.980	-0.980	0.000	0.000	0.000
75	A	520	PRO	0	0.025	-0.003	10.864	-0.096	-0.096	0.000	0.000	0.000
76	A	521	THR	0	-0.036	-0.024	9.778	-0.323	-0.323	0.000	0.000	0.000
77	A	522	PHE	0	-0.010	-0.011	10.641	-0.139	-0.139	0.000	0.000	0.000
78	A	523	LEU	0	-0.010	-0.009	9.876	-0.034	-0.034	0.000	0.000	0.000
79	A	524	GLU	-1	-0.886	-0.939	4.506	-6.903	-6.713	-0.001	-0.016	-0.173
80	A	525	LYS	1	0.828	0.899	6.419	0.807	0.807	0.000	0.000	0.000
81	A	526	LYS	1	0.837	0.901	8.674	0.938	0.938	0.000	0.000	0.000
82	A	527	GLU	-1	-0.899	-0.948	5.010	-2.290	-2.290	0.000	0.000	0.000
83	A	528	ARG	1	0.824	0.882	4.045	1.968	2.130	-0.001	-0.030	-0.131
84	A	529	CYS	0	-0.003	0.001	6.040	0.595	0.595	0.000	0.000	0.000
85	A	530	ASP	-1	-0.832	-0.896	9.686	-0.467	-0.467	0.000	0.000	0.000
86	A	531	TYR	0	-0.040	-0.047	6.617	0.082	0.082	0.000	0.000	0.000
87	A	532	LEU	0	-0.053	-0.014	8.127	0.298	0.298	0.000	0.000	0.000
88	A	533	LYS	1	0.964	0.988	10.171	0.310	0.310	0.000	0.000	0.000
89	A	534	ASN	0	-0.020	-0.002	12.006	0.067	0.067	0.000	0.000	0.000
90	A	535	LYS	1	0.908	0.955	9.037	-0.328	-0.328	0.000	0.000	0.000
91	A	536	LEU	0	-0.023	-0.009	12.761	0.056	0.056	0.000	0.000	0.000
92	A	537	SER	0	-0.050	-0.040	15.361	0.013	0.013	0.000	0.000	0.000
93	A	538	HIS	0	-0.044	-0.013	15.436	-0.011	-0.011	0.000	0.000	0.000
94	A	539	ILE	0	-0.001	-0.003	13.852	0.005	0.005	0.000	0.000	0.000
95	A	540	LYS	1	0.939	0.979	17.922	-0.004	-0.004	0.000	0.000	0.000
96	A	541	GLN	0	-0.094	-0.058	20.507	0.010	0.010	0.000	0.000	0.000
97	A	542	ARG	1	0.865	0.919	19.527	-0.321	-0.321	0.000	0.000	0.000
98	A	543	ILE	0	0.003	0.007	20.826	-0.007	-0.007	0.000	0.000	0.000
99	A	544	GLN	0	0.009	-0.004	24.081	-0.025	-0.025	0.000	0.000	0.000
100	A	545	GLU	-1	-0.892	-0.921	24.434	0.215	0.215	0.000	0.000	0.000
101	A	546	TYR	0	0.013	-0.030	26.364	-0.001	-0.001	0.000	0.000	0.000
102	A	547	ASP	-1	-0.768	-0.858	28.102	0.080	0.080	0.000	0.000	0.000
103	A	548	LYS	1	0.871	0.946	29.027	-0.122	-0.122	0.000	0.000	0.000
104	A	549	VAL	0	-0.053	-0.017	30.881	-0.004	-0.004	0.000	0.000	0.000
105	A	550	MET	0	-0.070	-0.024	31.336	-0.009	-0.009	0.000	0.000	0.000

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