FMO DATABASE

FMODB ID: JLVZ9

Calculation Name: 1CL7-I-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1CL7

Chain ID: I

ChEMBL ID:

UniProt ID: P01869

Base Structure: X-ray

Registration Date: 2023-06-26

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	OptHSide
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	81
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-463861.794433
FMO2-HF: Nuclear repulsion	432986.974873
FMO2-HF: Total energy	-30874.81956
FMO2-MP2: Total energy	-30963.089812

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(I:141:SER)

Summations of interaction energy for fragment #1(I:141: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.
0.359	4.159	2.315	-2.731	-3.384	-0.005

Interaction energy analysis for fragmet #1(I:141:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.033 / q_NPA : 0.019

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	I	143	VAL	0	0.025	0.014	3.842	-0.171	1.972	-0.022	-1.085	-1.036	0.005
4	I	144	THR	0	-0.023	0.019	6.646	-0.019	-0.019	0.000	0.000	0.000	0.000
5	I	145	LEU	0	-0.051	0.002	9.777	0.241	0.241	0.000	0.000	0.000	0.000
6	I	146	GLY	0	0.047	-0.001	12.861	-0.029	-0.029	0.000	0.000	0.000	0.000
7	I	147	CYS	0	-0.102	-0.042	16.333	0.005	0.005	0.000	0.000	0.000	0.000
8	I	148	LEU	0	-0.004	0.005	20.043	0.003	0.003	0.000	0.000	0.000	0.000
9	I	149	VAL	0	0.003	0.018	22.949	0.018	0.018	0.000	0.000	0.000	0.000
10	I	150	LYS	1	0.909	0.916	26.051	0.124	0.124	0.000	0.000	0.000	0.000
11	I	151	GLY	0	-0.005	0.008	28.880	0.006	0.006	0.000	0.000	0.000	0.000
12	I	152	TYR	0	-0.028	-0.016	28.966	0.002	0.002	0.000	0.000	0.000	0.000
13	I	153	PHE	0	0.100	0.053	33.665	0.000	0.000	0.000	0.000	0.000	0.000
14	I	154	PRO	0	-0.071	-0.021	36.563	0.001	0.001	0.000	0.000	0.000	0.000
15	I	155	GLU	-1	-0.800	-0.891	31.816	-0.195	-0.195	0.000	0.000	0.000	0.000
16	I	156	PRO	0	0.002	-0.014	31.341	0.007	0.007	0.000	0.000	0.000	0.000
17	I	157	VAL	0	0.026	-0.033	27.615	0.007	0.007	0.000	0.000	0.000	0.000
18	I	158	THR	0	-0.021	-0.008	27.325	-0.012	-0.012	0.000	0.000	0.000	0.000
19	I	159	VAL	0	-0.003	0.011	21.406	0.009	0.009	0.000	0.000	0.000	0.000
20	I	160	THR	0	-0.053	-0.015	22.151	-0.023	-0.023	0.000	0.000	0.000	0.000
21	I	161	TRP	0	0.043	0.010	16.256	-0.012	-0.012	0.000	0.000	0.000	0.000
22	I	162	ASN	0	0.029	0.007	15.558	0.036	0.036	0.000	0.000	0.000	0.000
23	I	163	SER	0	0.007	0.015	19.582	-0.007	-0.007	0.000	0.000	0.000	0.000
24	I	164	GLY	0	0.021	0.011	21.554	0.030	0.030	0.000	0.000	0.000	0.000
25	I	165	SER	0	-0.097	-0.067	19.135	-0.028	-0.028	0.000	0.000	0.000	0.000
26	I	166	LEU	0	-0.028	-0.009	13.557	-0.088	-0.088	0.000	0.000	0.000	0.000
27	I	167	SER	0	0.022	0.007	16.819	0.023	0.023	0.000	0.000	0.000	0.000
28	I	168	SER	0	-0.029	-0.012	12.384	0.039	0.039	0.000	0.000	0.000	0.000
29	I	169	GLY	0	0.023	0.003	12.332	-0.008	-0.008	0.000	0.000	0.000	0.000
30	I	170	VAL	0	0.058	0.021	13.411	-0.056	-0.056	0.000	0.000	0.000	0.000
31	I	171	HIS	0	-0.076	-0.028	15.797	0.039	0.039	0.000	0.000	0.000	0.000
32	I	172	THR	0	0.040	0.032	18.593	-0.009	-0.009	0.000	0.000	0.000	0.000
33	I	173	PHE	0	-0.047	-0.025	17.809	0.011	0.011	0.000	0.000	0.000	0.000
34	I	174	PRO	0	0.042	-0.003	23.248	0.007	0.007	0.000	0.000	0.000	0.000
35	I	175	ALA	0	-0.008	0.015	26.944	0.005	0.005	0.000	0.000	0.000	0.000
36	I	176	VAL	0	-0.017	-0.007	28.746	0.008	0.008	0.000	0.000	0.000	0.000
37	I	177	LEU	0	0.034	0.008	31.148	-0.001	-0.001	0.000	0.000	0.000	0.000
38	I	178	GLN	0	-0.065	-0.015	30.132	-0.001	-0.001	0.000	0.000	0.000	0.000
39	I	179	SER	0	0.003	-0.038	33.171	0.011	0.011	0.000	0.000	0.000	0.000
40	I	180	ASP	-1	-0.871	-0.909	37.002	-0.081	-0.081	0.000	0.000	0.000	0.000
41	I	181	LEU	0	-0.051	-0.006	34.618	-0.003	-0.003	0.000	0.000	0.000	0.000
42	I	182	TYR	0	0.031	0.011	31.750	0.005	0.005	0.000	0.000	0.000	0.000
43	I	183	THR	0	-0.098	-0.052	26.814	0.002	0.002	0.000	0.000	0.000	0.000
44	I	184	LEU	0	0.049	0.037	24.536	-0.002	-0.002	0.000	0.000	0.000	0.000
45	I	185	SER	0	-0.010	-0.020	20.583	0.012	0.012	0.000	0.000	0.000	0.000
46	I	186	SER	0	0.019	0.003	19.554	-0.023	-0.023	0.000	0.000	0.000	0.000
47	I	187	SER	0	0.002	-0.003	14.097	0.023	0.023	0.000	0.000	0.000	0.000
48	I	188	VAL	0	0.062	0.034	13.103	0.004	0.004	0.000	0.000	0.000	0.000
49	I	189	THR	0	-0.013	-0.019	8.082	-0.076	-0.076	0.000	0.000	0.000	0.000
50	I	190	VAL	0	0.016	0.017	9.009	-0.034	-0.034	0.000	0.000	0.000	0.000
51	I	191	PRO	0	0.048	0.008	5.664	-0.830	-0.830	0.000	0.000	0.000	0.000
52	I	192	SER	0	0.021	-0.024	2.483	-0.866	0.641	2.338	-1.613	-2.232	-0.010
53	I	193	SER	0	0.019	-0.002	4.549	0.542	0.692	-0.001	-0.033	-0.116	0.000
54	I	194	PRO	0	0.032	0.023	6.540	0.361	0.361	0.000	0.000	0.000	0.000
55	I	195	ARG	1	0.963	0.994	8.456	0.850	0.850	0.000	0.000	0.000	0.000
56	I	196	PRO	0	-0.052	-0.033	8.020	0.145	0.145	0.000	0.000	0.000	0.000
57	I	197	SER	0	-0.056	-0.013	10.560	0.148	0.148	0.000	0.000	0.000	0.000
58	I	198	GLU	-1	-0.849	-0.920	12.765	-0.226	-0.226	0.000	0.000	0.000	0.000
59	I	199	THR	0	-0.025	0.003	14.287	-0.086	-0.086	0.000	0.000	0.000	0.000
60	I	200	VAL	0	0.042	0.027	12.388	-0.108	-0.108	0.000	0.000	0.000	0.000
61	I	201	THR	0	-0.015	-0.010	15.871	0.056	0.056	0.000	0.000	0.000	0.000
62	I	203	ASN	0	0.029	-0.010	20.526	0.010	0.010	0.000	0.000	0.000	0.000
63	I	204	VAL	0	0.052	0.026	23.921	-0.012	-0.012	0.000	0.000	0.000	0.000
64	I	205	ALA	0	-0.023	-0.011	26.463	0.021	0.021	0.000	0.000	0.000	0.000
65	I	206	HIS	0	0.030	0.037	29.956	-0.004	-0.004	0.000	0.000	0.000	0.000
66	I	207	PRO	0	-0.036	-0.039	32.675	0.012	0.012	0.000	0.000	0.000	0.000
67	I	208	ALA	0	0.029	0.041	35.752	0.007	0.007	0.000	0.000	0.000	0.000
68	I	209	SER	0	0.030	-0.001	35.890	0.010	0.010	0.000	0.000	0.000	0.000
69	I	210	SER	0	-0.021	-0.005	37.096	0.002	0.002	0.000	0.000	0.000	0.000
70	I	211	THR	0	-0.057	-0.028	32.359	0.002	0.002	0.000	0.000	0.000	0.000
71	I	212	LYS	1	0.892	0.948	30.580	0.171	0.171	0.000	0.000	0.000	0.000
72	I	213	VAL	0	0.017	0.008	27.221	0.014	0.014	0.000	0.000	0.000	0.000
73	I	214	ASP	-1	-0.904	-0.955	24.057	-0.287	-0.287	0.000	0.000	0.000	0.000
74	I	215	LYS	1	0.946	0.971	22.367	0.204	0.204	0.000	0.000	0.000	0.000
75	I	216	LYS	1	0.919	0.963	18.867	0.244	0.244	0.000	0.000	0.000	0.000
76	I	217	ILE	0	-0.027	-0.019	14.365	0.045	0.045	0.000	0.000	0.000	0.000
77	I	218	VAL	0	-0.017	-0.021	16.142	-0.016	-0.016	0.000	0.000	0.000	0.000
78	I	219	PRO	0	-0.003	-0.008	13.242	-0.019	-0.019	0.000	0.000	0.000	0.000
79	I	220	ARG	1	0.926	0.994	14.973	0.083	0.083	0.000	0.000	0.000	0.000
80	I	221	ASP	-1	-0.885	-0.956	15.334	0.103	0.103	0.000	0.000	0.000	0.000
81	I	222	CYS	0	-0.027	-0.006	17.237	-0.017	-0.017	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(I:141:SER)