FMO DATABASE

FMODB ID: 2N75R

Calculation Name: 2I6V-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2I6V

Chain ID: A

ChEMBL ID:

UniProt ID: P45777

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	87
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-600290.425696
FMO2-HF: Nuclear repulsion	564675.01475
FMO2-HF: Total energy	-35615.410946
FMO2-MP2: Total energy	-35716.639048

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:219:GLN)

Summations of interaction energy for fragment #1(A:219:GLN)

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.
-34.189	-24.388	16.78	-8.711	-17.866	-0.043

Interaction energy analysis for fragmet #1(A:219:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.066 / q_NPA : 0.038

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	221	ILE	0	0.044	0.014	3.892	-1.373	1.057	-0.010	-1.264	-1.155	0.006
4	A	222	PHE	0	-0.009	-0.006	5.476	0.351	0.351	0.000	0.000	0.000	0.000
5	A	223	GLN	0	-0.013	-0.011	6.878	-0.659	-0.659	0.000	0.000	0.000	0.000
6	A	224	TYR	0	0.036	0.000	4.743	0.217	0.324	-0.001	-0.002	-0.104	0.000
7	A	225	VAL	0	0.009	0.000	9.038	-0.118	-0.118	0.000	0.000	0.000	0.000
8	A	226	ARG	1	0.811	0.901	10.806	-0.291	-0.291	0.000	0.000	0.000	0.000
9	A	227	LEU	0	0.035	0.017	11.440	-0.023	-0.023	0.000	0.000	0.000	0.000
10	A	228	SER	0	-0.033	-0.015	14.805	0.027	0.027	0.000	0.000	0.000	0.000
11	A	229	GLN	0	0.026	0.007	18.062	0.019	0.019	0.000	0.000	0.000	0.000
12	A	230	VAL	0	0.027	0.027	19.860	0.038	0.038	0.000	0.000	0.000	0.000
13	A	231	LYS	1	0.797	0.908	22.552	0.182	0.182	0.000	0.000	0.000	0.000
14	A	232	ARG	1	0.923	0.957	25.311	0.189	0.189	0.000	0.000	0.000	0.000
15	A	233	ASP	-1	-0.894	-0.949	28.482	-0.150	-0.150	0.000	0.000	0.000	0.000
16	A	234	ASP	-1	-0.850	-0.928	25.712	-0.193	-0.193	0.000	0.000	0.000	0.000
17	A	235	LYS	1	0.874	0.946	23.104	0.315	0.315	0.000	0.000	0.000	0.000
18	A	236	VAL	0	0.007	-0.002	18.886	0.019	0.019	0.000	0.000	0.000	0.000
19	A	237	LEU	0	-0.047	-0.034	22.331	-0.015	-0.015	0.000	0.000	0.000	0.000
20	A	238	GLY	0	0.080	0.042	19.128	-0.015	-0.015	0.000	0.000	0.000	0.000
21	A	239	TYR	0	-0.064	-0.041	15.948	0.038	0.038	0.000	0.000	0.000	0.000
22	A	240	ARG	1	0.876	0.927	17.948	0.055	0.055	0.000	0.000	0.000	0.000
23	A	241	VAL	0	0.008	-0.001	15.092	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	242	SER	0	-0.046	-0.039	16.050	0.023	0.023	0.000	0.000	0.000	0.000
25	A	243	PRO	0	0.041	0.011	15.223	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	244	GLY	0	0.046	0.053	12.052	-0.035	-0.035	0.000	0.000	0.000	0.000
27	A	245	LYS	1	0.750	0.855	10.378	-1.416	-1.416	0.000	0.000	0.000	0.000
28	A	246	ASP	-1	-0.829	-0.919	11.704	1.031	1.031	0.000	0.000	0.000	0.000
29	A	247	PRO	0	-0.006	-0.012	13.322	-0.050	-0.050	0.000	0.000	0.000	0.000
30	A	248	VAL	0	0.001	0.010	14.758	-0.090	-0.090	0.000	0.000	0.000	0.000
31	A	249	LEU	0	-0.008	0.016	8.277	-0.069	-0.069	0.000	0.000	0.000	0.000
32	A	250	PHE	0	-0.010	0.001	12.034	-0.135	-0.135	0.000	0.000	0.000	0.000
33	A	251	GLU	-1	-0.920	-0.970	13.683	0.059	0.059	0.000	0.000	0.000	0.000
34	A	252	SER	0	-0.105	-0.065	14.147	-0.064	-0.064	0.000	0.000	0.000	0.000
35	A	253	ILE	0	-0.040	-0.008	10.498	-0.070	-0.070	0.000	0.000	0.000	0.000
36	A	254	GLY	0	0.000	0.005	14.209	-0.100	-0.100	0.000	0.000	0.000	0.000
37	A	255	LEU	0	-0.037	-0.007	12.436	-0.058	-0.058	0.000	0.000	0.000	0.000
38	A	256	GLN	0	0.008	-0.005	16.805	0.036	0.036	0.000	0.000	0.000	0.000
39	A	257	ASP	-1	-0.820	-0.886	19.383	-0.027	-0.027	0.000	0.000	0.000	0.000
40	A	258	GLY	0	-0.034	-0.019	20.336	0.003	0.003	0.000	0.000	0.000	0.000
41	A	259	ASP	-1	-0.751	-0.828	18.324	-0.162	-0.162	0.000	0.000	0.000	0.000
42	A	260	MET	0	-0.015	-0.012	19.297	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	261	ALA	0	0.022	0.022	14.707	-0.025	-0.025	0.000	0.000	0.000	0.000
44	A	262	VAL	0	-0.008	-0.017	16.825	0.011	0.011	0.000	0.000	0.000	0.000
45	A	263	ALA	0	-0.011	-0.005	15.692	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	264	LEU	0	0.009	-0.002	8.069	0.018	0.018	0.000	0.000	0.000	0.000
47	A	265	ASN	0	0.016	-0.008	7.893	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	266	GLY	0	0.041	0.031	12.164	0.044	0.044	0.000	0.000	0.000	0.000
49	A	267	LEU	0	-0.056	-0.027	13.355	0.107	0.107	0.000	0.000	0.000	0.000
50	A	268	ASP	-1	-0.792	-0.869	15.198	-0.521	-0.521	0.000	0.000	0.000	0.000
51	A	269	LEU	0	0.028	-0.005	11.958	-0.029	-0.029	0.000	0.000	0.000	0.000
52	A	270	THR	0	-0.165	-0.109	15.657	0.040	0.040	0.000	0.000	0.000	0.000
53	A	271	ASP	-1	-0.844	-0.917	17.859	-0.492	-0.492	0.000	0.000	0.000	0.000
54	A	272	PRO	0	0.002	-0.010	15.920	-0.078	-0.078	0.000	0.000	0.000	0.000
55	A	273	ASN	0	-0.016	-0.005	15.420	-0.042	-0.042	0.000	0.000	0.000	0.000
56	A	274	VAL	0	0.015	0.019	14.984	-0.061	-0.061	0.000	0.000	0.000	0.000
57	A	275	MET	0	-0.014	0.014	12.206	-0.178	-0.178	0.000	0.000	0.000	0.000
58	A	276	ASN	0	-0.040	-0.019	11.013	-0.180	-0.180	0.000	0.000	0.000	0.000
59	A	277	THR	0	-0.063	-0.051	10.990	-0.056	-0.056	0.000	0.000	0.000	0.000
60	A	278	LEU	0	0.009	0.017	8.658	-0.080	-0.080	0.000	0.000	0.000	0.000
61	A	279	PHE	0	0.020	-0.004	6.128	-0.352	-0.352	0.000	0.000	0.000	0.000
62	A	280	GLN	0	-0.042	-0.015	6.319	-0.047	-0.047	0.000	0.000	0.000	0.000
63	A	281	SER	0	-0.018	-0.006	7.931	0.259	0.259	0.000	0.000	0.000	0.000
64	A	282	MET	0	0.006	0.004	1.955	-1.737	-1.372	4.875	-1.468	-3.771	0.001
65	A	283	ASN	0	-0.101	-0.068	2.796	-6.685	-4.602	1.043	-1.141	-1.985	-0.011
66	A	284	GLU	-1	-0.888	-0.929	3.871	-2.310	-2.069	-0.001	-0.007	-0.232	0.000
67	A	285	MET	0	-0.096	-0.026	3.555	0.475	0.909	0.004	-0.121	-0.317	0.000
68	A	286	THR	0	-0.013	-0.034	2.030	-13.348	-13.074	4.367	-2.142	-2.499	-0.029
69	A	287	GLU	-1	-0.854	-0.904	4.335	-0.587	-0.485	-0.001	-0.002	-0.098	0.000
70	A	288	MET	0	-0.042	-0.014	5.076	-0.859	-0.859	0.000	0.000	0.000	0.000
71	A	289	SER	0	-0.043	-0.028	7.845	0.392	0.392	0.000	0.000	0.000	0.000
72	A	290	LEU	0	-0.003	-0.003	10.841	-0.142	-0.142	0.000	0.000	0.000	0.000
73	A	291	THR	0	0.000	-0.002	12.703	0.099	0.099	0.000	0.000	0.000	0.000
74	A	292	VAL	0	-0.012	-0.017	15.740	0.003	0.003	0.000	0.000	0.000	0.000
75	A	293	GLU	-1	-0.909	-0.946	18.302	-0.247	-0.247	0.000	0.000	0.000	0.000
76	A	294	ARG	1	0.808	0.866	19.354	0.161	0.161	0.000	0.000	0.000	0.000
77	A	295	ASP	-1	-0.908	-0.955	24.182	-0.111	-0.111	0.000	0.000	0.000	0.000
78	A	296	GLY	0	-0.035	-0.015	27.576	0.002	0.002	0.000	0.000	0.000	0.000
79	A	297	GLN	0	-0.080	-0.036	26.501	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	298	GLN	0	-0.018	-0.029	21.730	-0.030	-0.030	0.000	0.000	0.000	0.000
81	A	299	HIS	0	-0.057	-0.038	18.274	0.047	0.047	0.000	0.000	0.000	0.000
82	A	300	ASP	-1	-0.768	-0.851	15.673	-0.777	-0.777	0.000	0.000	0.000	0.000
83	A	301	VAL	0	-0.025	0.011	12.162	0.067	0.067	0.000	0.000	0.000	0.000
84	A	302	TYR	0	-0.024	-0.025	11.870	-0.122	-0.122	0.000	0.000	0.000	0.000
85	A	303	ILE	0	-0.002	-0.004	5.767	0.262	0.262	0.000	0.000	0.000	0.000
86	A	304	GLN	0	-0.030	-0.011	6.763	-0.432	-0.432	0.000	0.000	0.000	0.000
87	A	305	PHE	0	-0.018	0.000	2.734	-4.106	-0.341	6.504	-2.564	-7.705	-0.010

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Interactive mode: IFIE and PIEDA for fragment #1(A:219:GLN)