FMO DATABASE

FMODB ID: MN62Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-598379.924305
FMO2-HF: Nuclear repulsion	562765.030513
FMO2-HF: Total energy	-35614.893792
FMO2-MP2: Total energy	-35716.119726

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.
-25.701	-14.059	9.894	-7.167	-14.368	-0.012

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 : 0.063 / q_NPA : 0.034

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	0.079	0.029	3.795	-1.794	1.324	-0.026	-1.581	-1.512	0.006
4	A	222	PHE	0	-0.030	-0.010	5.387	0.110	0.210	-0.001	-0.005	-0.094	0.000
5	A	223	GLN	0	-0.024	-0.027	6.892	-0.794	-0.794	0.000	0.000	0.000	0.000
6	A	224	TYR	0	0.009	-0.012	4.646	0.407	0.528	-0.001	-0.002	-0.117	0.000
7	A	225	VAL	0	0.007	0.004	9.162	-0.308	-0.308	0.000	0.000	0.000	0.000
8	A	226	ARG	1	0.898	0.951	10.774	-0.709	-0.709	0.000	0.000	0.000	0.000
9	A	227	LEU	0	0.043	0.026	11.575	-0.020	-0.020	0.000	0.000	0.000	0.000
10	A	228	SER	0	-0.033	-0.012	15.015	-0.042	-0.042	0.000	0.000	0.000	0.000
11	A	229	GLN	0	0.033	0.011	18.282	0.016	0.016	0.000	0.000	0.000	0.000
12	A	230	VAL	0	0.037	0.036	20.152	0.016	0.016	0.000	0.000	0.000	0.000
13	A	231	LYS	1	0.889	0.946	22.956	0.013	0.013	0.000	0.000	0.000	0.000
14	A	232	ARG	1	0.939	0.985	25.327	0.056	0.056	0.000	0.000	0.000	0.000
15	A	233	ASP	-1	-0.917	-0.974	28.768	-0.039	-0.039	0.000	0.000	0.000	0.000
16	A	234	ASP	-1	-0.899	-0.962	27.053	-0.078	-0.078	0.000	0.000	0.000	0.000
17	A	235	LYS	1	0.885	0.959	25.511	0.079	0.079	0.000	0.000	0.000	0.000
18	A	236	VAL	0	0.002	-0.010	19.242	0.021	0.021	0.000	0.000	0.000	0.000
19	A	237	LEU	0	-0.072	-0.046	22.683	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	238	GLY	0	0.098	0.055	19.417	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	239	TYR	0	-0.063	-0.039	16.059	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	240	ARG	1	0.859	0.929	18.128	-0.242	-0.242	0.000	0.000	0.000	0.000
23	A	241	VAL	0	0.024	0.012	15.058	0.009	0.009	0.000	0.000	0.000	0.000
24	A	242	SER	0	-0.055	-0.023	15.951	-0.047	-0.047	0.000	0.000	0.000	0.000
25	A	243	PRO	0	0.043	0.014	15.106	0.064	0.064	0.000	0.000	0.000	0.000
26	A	244	GLY	0	0.003	0.009	11.907	-0.075	-0.075	0.000	0.000	0.000	0.000
27	A	245	LYS	1	0.810	0.903	11.555	-1.221	-1.221	0.000	0.000	0.000	0.000
28	A	246	ASP	-1	-0.840	-0.924	11.602	1.677	1.677	0.000	0.000	0.000	0.000
29	A	247	PRO	0	0.003	-0.007	13.367	0.056	0.056	0.000	0.000	0.000	0.000
30	A	248	VAL	0	0.019	0.019	13.914	-0.088	-0.088	0.000	0.000	0.000	0.000
31	A	249	LEU	0	-0.025	0.009	8.233	-0.026	-0.026	0.000	0.000	0.000	0.000
32	A	250	PHE	0	0.011	-0.001	12.181	-0.117	-0.117	0.000	0.000	0.000	0.000
33	A	251	GLU	-1	-0.916	-0.972	13.872	0.559	0.559	0.000	0.000	0.000	0.000
34	A	252	SER	0	-0.122	-0.062	13.953	-0.041	-0.041	0.000	0.000	0.000	0.000
35	A	253	ILE	0	-0.045	-0.016	10.759	-0.057	-0.057	0.000	0.000	0.000	0.000
36	A	254	GLY	0	-0.004	0.010	14.344	-0.126	-0.126	0.000	0.000	0.000	0.000
37	A	255	LEU	0	-0.030	-0.008	12.557	-0.100	-0.100	0.000	0.000	0.000	0.000
38	A	256	GLN	0	-0.002	-0.002	16.836	-0.020	-0.020	0.000	0.000	0.000	0.000
39	A	257	ASP	-1	-0.805	-0.910	19.403	0.337	0.337	0.000	0.000	0.000	0.000
40	A	258	GLY	0	-0.067	-0.039	20.223	-0.030	-0.030	0.000	0.000	0.000	0.000
41	A	259	ASP	-1	-0.719	-0.817	18.387	0.341	0.341	0.000	0.000	0.000	0.000
42	A	260	MET	0	-0.034	-0.019	19.555	0.002	0.002	0.000	0.000	0.000	0.000
43	A	261	ALA	0	0.013	0.013	15.092	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	262	VAL	0	-0.004	-0.024	17.127	-0.038	-0.038	0.000	0.000	0.000	0.000
45	A	263	ALA	0	0.000	0.003	15.992	-0.049	-0.049	0.000	0.000	0.000	0.000
46	A	264	LEU	0	0.014	0.000	8.290	0.095	0.095	0.000	0.000	0.000	0.000
47	A	265	ASN	0	0.008	-0.009	8.187	0.068	0.068	0.000	0.000	0.000	0.000
48	A	266	GLY	0	0.001	0.007	12.337	-0.049	-0.049	0.000	0.000	0.000	0.000
49	A	267	LEU	0	-0.056	-0.026	13.038	0.008	0.008	0.000	0.000	0.000	0.000
50	A	268	ASP	-1	-0.770	-0.857	15.626	-0.124	-0.124	0.000	0.000	0.000	0.000
51	A	269	LEU	0	0.009	-0.016	12.086	-0.041	-0.041	0.000	0.000	0.000	0.000
52	A	270	THR	0	-0.165	-0.104	15.644	-0.014	-0.014	0.000	0.000	0.000	0.000
53	A	271	ASP	-1	-0.859	-0.918	17.743	-0.255	-0.255	0.000	0.000	0.000	0.000
54	A	272	PRO	0	-0.026	-0.017	16.207	-0.057	-0.057	0.000	0.000	0.000	0.000
55	A	273	ASN	0	-0.019	-0.027	15.590	-0.068	-0.068	0.000	0.000	0.000	0.000
56	A	274	VAL	0	0.040	0.022	14.943	-0.072	-0.072	0.000	0.000	0.000	0.000
57	A	275	MET	0	0.011	0.024	12.182	-0.112	-0.112	0.000	0.000	0.000	0.000
58	A	276	ASN	0	-0.028	-0.008	11.094	-0.174	-0.174	0.000	0.000	0.000	0.000
59	A	277	THR	0	-0.033	-0.017	11.522	-0.120	-0.120	0.000	0.000	0.000	0.000
60	A	278	LEU	0	0.008	0.009	8.666	-0.151	-0.151	0.000	0.000	0.000	0.000
61	A	279	PHE	0	0.007	-0.014	6.598	-0.332	-0.332	0.000	0.000	0.000	0.000
62	A	280	GLN	0	-0.077	-0.033	6.975	-0.188	-0.188	0.000	0.000	0.000	0.000
63	A	281	SER	0	-0.022	-0.001	8.065	-0.044	-0.044	0.000	0.000	0.000	0.000
64	A	282	MET	0	0.029	0.005	2.047	-0.609	-1.122	3.823	-0.981	-2.330	-0.003
65	A	283	ASN	0	-0.068	-0.036	2.692	-6.107	-3.957	0.962	-1.197	-1.915	-0.012
66	A	284	GLU	-1	-0.911	-0.953	3.797	-5.461	-5.029	0.000	-0.158	-0.275	-0.001
67	A	285	MET	0	-0.081	-0.013	3.258	1.133	1.579	0.015	-0.089	-0.371	0.000
68	A	286	THR	0	0.006	-0.008	3.167	-5.375	-4.109	0.116	-0.538	-0.843	-0.004
69	A	287	GLU	-1	-0.980	-0.987	5.511	1.823	1.823	0.000	0.000	0.000	0.000
70	A	288	MET	0	-0.040	-0.016	5.152	-0.994	-0.994	0.000	0.000	0.000	0.000
71	A	289	SER	0	0.027	0.021	7.833	0.333	0.333	0.000	0.000	0.000	0.000
72	A	290	LEU	0	-0.006	0.004	11.186	-0.135	-0.135	0.000	0.000	0.000	0.000
73	A	291	THR	0	-0.005	-0.004	12.865	0.041	0.041	0.000	0.000	0.000	0.000
74	A	292	VAL	0	-0.030	-0.030	15.931	-0.014	-0.014	0.000	0.000	0.000	0.000
75	A	293	GLU	-1	-0.927	-0.973	18.460	0.047	0.047	0.000	0.000	0.000	0.000
76	A	294	ARG	1	0.810	0.865	19.436	-0.342	-0.342	0.000	0.000	0.000	0.000
77	A	295	ASP	-1	-0.928	-0.966	24.008	0.178	0.178	0.000	0.000	0.000	0.000
78	A	296	GLY	0	-0.058	-0.025	27.057	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	297	GLN	0	-0.048	-0.018	26.313	-0.032	-0.032	0.000	0.000	0.000	0.000
80	A	298	GLN	0	0.003	-0.006	21.772	0.008	0.008	0.000	0.000	0.000	0.000
81	A	299	HIS	0	-0.070	-0.028	18.554	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	300	ASP	-1	-0.841	-0.896	15.884	0.058	0.058	0.000	0.000	0.000	0.000
83	A	301	VAL	0	-0.035	-0.015	12.347	0.040	0.040	0.000	0.000	0.000	0.000
84	A	302	TYR	0	-0.004	-0.012	11.960	-0.054	-0.054	0.000	0.000	0.000	0.000
85	A	303	ILE	0	0.004	0.003	6.042	0.192	0.192	0.000	0.000	0.000	0.000
86	A	304	GLN	0	0.016	0.012	7.422	-0.658	-0.658	0.000	0.000	0.000	0.000
87	A	305	PHE	0	-0.025	-0.002	2.454	-5.790	-1.268	5.006	-2.616	-6.911	0.002

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