FMO DATABASE

FMODB ID: MV1QZ

Calculation Name: 3L7P-E-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3L7P

Chain ID: E

ChEMBL ID:

UniProt ID: Q8DSV2

Base Structure: X-ray

Registration Date: 2023-09-19

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	90
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-557555.406347
FMO2-HF: Nuclear repulsion	523766.283984
FMO2-HF: Total energy	-33789.122363
FMO2-MP2: Total energy	-33887.393728

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(E:0:SER)

Summations of interaction energy for fragment #1(E:0: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.
-11.246	-5.071	3.575	-4.055	-5.695	0.014

Interaction energy analysis for fragmet #1(E:0:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.054 / q_NPA : 0.029

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	E	2	LYS	1	0.854	0.915	2.439	-11.858	-9.238	2.120	-2.123	-2.616	0.016
4	E	3	LYS	1	0.826	0.917	6.404	-0.810	-0.810	0.000	0.000	0.000	0.000
5	E	4	ILE	0	-0.003	-0.006	9.876	0.160	0.160	0.000	0.000	0.000	0.000
6	E	5	GLU	-1	-0.811	-0.907	12.328	0.095	0.095	0.000	0.000	0.000	0.000
7	E	6	ALA	0	0.011	0.006	15.918	0.011	0.011	0.000	0.000	0.000	0.000
8	E	7	ILE	0	-0.027	-0.006	19.162	-0.009	-0.009	0.000	0.000	0.000	0.000
9	E	8	ILE	0	0.023	-0.001	22.564	0.003	0.003	0.000	0.000	0.000	0.000
10	E	9	ARG	1	0.780	0.855	25.256	0.016	0.016	0.000	0.000	0.000	0.000
11	E	10	SER	0	0.052	0.006	28.683	-0.005	-0.005	0.000	0.000	0.000	0.000
12	E	11	ASP	-1	-0.819	-0.875	30.195	-0.029	-0.029	0.000	0.000	0.000	0.000
13	E	12	LYS	1	0.817	0.911	27.049	0.044	0.044	0.000	0.000	0.000	0.000
14	E	13	LEU	0	-0.007	0.004	26.142	-0.009	-0.009	0.000	0.000	0.000	0.000
15	E	14	GLU	-1	-0.793	-0.875	27.015	-0.095	-0.095	0.000	0.000	0.000	0.000
16	E	15	ASP	-1	-0.823	-0.910	27.732	-0.073	-0.073	0.000	0.000	0.000	0.000
17	E	16	LEU	0	-0.008	-0.004	20.628	-0.012	-0.012	0.000	0.000	0.000	0.000
18	E	17	LYS	1	0.801	0.884	23.259	0.074	0.074	0.000	0.000	0.000	0.000
19	E	18	ALA	0	-0.003	-0.006	24.625	-0.017	-0.017	0.000	0.000	0.000	0.000
20	E	19	ALA	0	0.029	0.015	22.670	-0.013	-0.013	0.000	0.000	0.000	0.000
21	E	20	LEU	0	0.028	-0.002	17.784	-0.023	-0.023	0.000	0.000	0.000	0.000
22	E	21	VAL	0	-0.058	-0.025	20.542	-0.027	-0.027	0.000	0.000	0.000	0.000
23	E	22	GLN	0	-0.038	-0.010	22.779	-0.010	-0.010	0.000	0.000	0.000	0.000
24	E	23	SER	0	0.015	0.005	18.241	-0.008	-0.008	0.000	0.000	0.000	0.000
25	E	24	GLY	0	-0.003	0.002	18.062	-0.045	-0.045	0.000	0.000	0.000	0.000
26	E	25	PHE	0	-0.004	-0.020	11.938	-0.028	-0.028	0.000	0.000	0.000	0.000
27	E	26	ILE	0	-0.006	0.010	16.906	0.001	0.001	0.000	0.000	0.000	0.000
28	E	27	LYS	1	0.933	0.960	18.196	0.284	0.284	0.000	0.000	0.000	0.000
29	E	28	GLY	0	-0.012	0.000	15.140	-0.006	-0.006	0.000	0.000	0.000	0.000
30	E	29	MET	0	-0.037	-0.010	15.584	0.016	0.016	0.000	0.000	0.000	0.000
31	E	30	THR	0	0.000	0.011	18.181	0.012	0.012	0.000	0.000	0.000	0.000
32	E	31	ILE	0	-0.013	-0.018	20.161	0.010	0.010	0.000	0.000	0.000	0.000
33	E	32	SER	0	-0.002	-0.002	22.993	0.005	0.005	0.000	0.000	0.000	0.000
34	E	33	GLN	0	-0.012	-0.007	25.435	0.002	0.002	0.000	0.000	0.000	0.000
35	E	34	VAL	0	-0.001	0.000	25.309	0.004	0.004	0.000	0.000	0.000	0.000
36	E	35	LEU	0	-0.011	0.000	28.542	-0.004	-0.004	0.000	0.000	0.000	0.000
37	E	36	GLY	0	0.012	0.011	29.296	0.008	0.008	0.000	0.000	0.000	0.000
38	E	37	PHE	0	-0.026	-0.027	30.182	-0.005	-0.005	0.000	0.000	0.000	0.000
39	E	38	GLY	0	0.035	0.019	31.562	0.002	0.002	0.000	0.000	0.000	0.000
40	E	39	ASN	0	-0.031	-0.016	34.158	0.003	0.003	0.000	0.000	0.000	0.000
41	E	54	PRO	0	0.016	0.010	37.172	0.000	0.000	0.000	0.000	0.000	0.000
42	E	55	THR	0	-0.023	-0.017	36.944	-0.004	-0.004	0.000	0.000	0.000	0.000
43	E	56	LEU	0	0.026	0.019	35.562	0.004	0.004	0.000	0.000	0.000	0.000
44	E	57	LEU	0	-0.003	-0.005	31.784	-0.004	-0.004	0.000	0.000	0.000	0.000
45	E	58	ALA	0	0.023	0.016	32.061	0.003	0.003	0.000	0.000	0.000	0.000
46	E	59	LYS	1	0.805	0.904	27.157	-0.015	-0.015	0.000	0.000	0.000	0.000
47	E	60	VAL	0	0.034	0.023	24.458	-0.002	-0.002	0.000	0.000	0.000	0.000
48	E	61	LYS	1	0.779	0.891	18.912	-0.057	-0.057	0.000	0.000	0.000	0.000
49	E	62	VAL	0	0.010	0.000	18.000	-0.017	-0.017	0.000	0.000	0.000	0.000
50	E	63	GLU	-1	-0.816	-0.901	16.539	0.073	0.073	0.000	0.000	0.000	0.000
51	E	64	ILE	0	0.027	0.017	12.875	-0.040	-0.040	0.000	0.000	0.000	0.000
52	E	65	VAL	0	-0.001	0.000	9.025	0.086	0.086	0.000	0.000	0.000	0.000
53	E	66	ALA	0	-0.007	0.004	8.863	-0.136	-0.136	0.000	0.000	0.000	0.000
54	E	67	HIS	0	0.067	0.020	4.365	0.887	0.951	-0.001	-0.025	-0.038	0.000
55	E	68	ASP	-1	-0.839	-0.915	2.328	-1.888	1.231	1.458	-1.849	-2.729	-0.002
56	E	69	ALA	0	-0.001	-0.007	4.221	0.616	0.889	-0.001	-0.046	-0.226	0.000
57	E	70	ALA	0	-0.009	0.002	6.457	0.372	0.372	0.000	0.000	0.000	0.000
58	E	71	VAL	0	-0.008	0.001	6.845	0.221	0.221	0.000	0.000	0.000	0.000
59	E	72	GLU	-1	-0.854	-0.932	9.762	0.008	0.008	0.000	0.000	0.000	0.000
60	E	73	GLU	-1	-0.884	-0.936	12.391	-0.241	-0.241	0.000	0.000	0.000	0.000
61	E	74	MET	0	-0.036	0.010	12.586	0.070	0.070	0.000	0.000	0.000	0.000
62	E	75	ILE	0	0.019	0.003	12.273	0.056	0.056	0.000	0.000	0.000	0.000
63	E	76	THR	0	-0.005	0.004	15.710	0.042	0.042	0.000	0.000	0.000	0.000
64	E	77	THR	0	-0.034	-0.027	17.347	0.024	0.024	0.000	0.000	0.000	0.000
65	E	78	ILE	0	-0.022	-0.021	16.320	0.021	0.021	0.000	0.000	0.000	0.000
66	E	79	SER	0	-0.014	-0.025	19.206	0.025	0.025	0.000	0.000	0.000	0.000
67	E	80	GLN	0	-0.033	-0.026	21.651	0.026	0.026	0.000	0.000	0.000	0.000
68	E	81	ALA	0	0.015	0.022	23.268	0.007	0.007	0.000	0.000	0.000	0.000
69	E	82	VAL	0	0.010	-0.007	23.106	0.009	0.009	0.000	0.000	0.000	0.000
70	E	83	LYS	1	0.865	0.958	25.458	0.067	0.067	0.000	0.000	0.000	0.000
71	E	84	THR	0	-0.041	-0.058	27.073	-0.006	-0.006	0.000	0.000	0.000	0.000
72	E	85	GLY	0	-0.014	0.005	30.531	0.004	0.004	0.000	0.000	0.000	0.000
73	E	86	GLU	-1	-0.777	-0.869	33.092	-0.008	-0.008	0.000	0.000	0.000	0.000
74	E	87	VAL	0	0.008	-0.007	29.570	0.004	0.004	0.000	0.000	0.000	0.000
75	E	88	GLY	0	-0.006	0.019	29.957	0.006	0.006	0.000	0.000	0.000	0.000
76	E	89	ASP	-1	-0.825	-0.896	27.593	0.029	0.029	0.000	0.000	0.000	0.000
77	E	90	GLY	0	0.032	0.002	24.637	-0.008	-0.008	0.000	0.000	0.000	0.000
78	E	91	LYS	1	0.818	0.901	20.905	-0.048	-0.048	0.000	0.000	0.000	0.000
79	E	92	ILE	0	0.037	0.017	15.357	-0.011	-0.011	0.000	0.000	0.000	0.000
80	E	93	PHE	0	-0.028	-0.009	14.970	0.010	0.010	0.000	0.000	0.000	0.000
81	E	94	VAL	0	0.022	0.006	8.618	-0.037	-0.037	0.000	0.000	0.000	0.000
82	E	95	SER	0	-0.001	0.004	9.992	0.009	0.009	0.000	0.000	0.000	0.000
83	E	96	PRO	0	0.013	-0.005	6.275	0.208	0.208	0.000	0.000	0.000	0.000
84	E	97	VAL	0	-0.010	-0.013	5.184	-0.518	-0.518	0.000	0.000	0.000	0.000
85	E	98	ASP	-1	-0.923	-0.947	4.445	0.526	0.625	-0.001	-0.012	-0.086	0.000
86	E	99	GLU	-1	-0.953	-0.980	5.829	-0.276	-0.276	0.000	0.000	0.000	0.000
87	E	100	ILE	0	-0.034	-0.032	6.952	0.005	0.005	0.000	0.000	0.000	0.000
88	E	101	VAL	0	0.043	0.027	9.367	-0.072	-0.072	0.000	0.000	0.000	0.000
89	E	102	ARG	1	0.851	0.923	8.885	1.047	1.047	0.000	0.000	0.000	0.000
90	E	103	ILE	0	0.010	0.017	13.894	0.013	0.013	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:0:SER)