FMO DATABASE

FMODB ID: 39M5L

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

Total energy (hartree)

FMO2-HF: Electronic energy	-461026.702144
FMO2-HF: Nuclear repulsion	430151.148746
FMO2-HF: Total energy	-30875.553398
FMO2-MP2: Total energy	-30963.709208

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.
0.748	4.566	0.697	-2.031	-2.485	-0.006

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 : 0.025 / q_NPA : 0.005

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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	I	143	VAL	0	0.023	0.007	3.865	-0.176	1.271	-0.017	-0.661	-0.770	0.002
4	I	144	THR	0	0.025	0.009	6.721	0.113	0.113	0.000	0.000	0.000	0.000
5	I	145	LEU	0	-0.044	-0.005	9.677	-0.001	-0.001	0.000	0.000	0.000	0.000
6	I	146	GLY	0	0.038	0.000	12.972	0.058	0.058	0.000	0.000	0.000	0.000
7	I	147	CYS	0	-0.069	-0.004	16.420	-0.023	-0.023	0.000	0.000	0.000	0.000
8	I	148	LEU	0	0.006	0.020	20.073	0.013	0.013	0.000	0.000	0.000	0.000
9	I	149	VAL	0	0.000	-0.002	23.067	-0.011	-0.011	0.000	0.000	0.000	0.000
10	I	150	LYS	1	0.882	0.907	26.343	-0.030	-0.030	0.000	0.000	0.000	0.000
11	I	151	GLY	0	-0.001	0.010	29.290	-0.005	-0.005	0.000	0.000	0.000	0.000
12	I	152	TYR	0	-0.030	-0.024	29.273	-0.002	-0.002	0.000	0.000	0.000	0.000
13	I	153	PHE	0	0.085	0.028	34.039	0.005	0.005	0.000	0.000	0.000	0.000
14	I	154	PRO	0	-0.024	0.008	36.858	-0.003	-0.003	0.000	0.000	0.000	0.000
15	I	155	GLU	-1	-0.790	-0.885	31.803	0.008	0.008	0.000	0.000	0.000	0.000
16	I	156	PRO	0	-0.019	-0.007	31.521	-0.002	-0.002	0.000	0.000	0.000	0.000
17	I	157	VAL	0	0.009	-0.022	27.875	-0.005	-0.005	0.000	0.000	0.000	0.000
18	I	158	THR	0	-0.012	-0.004	27.723	0.004	0.004	0.000	0.000	0.000	0.000
19	I	159	VAL	0	-0.017	-0.005	21.685	-0.009	-0.009	0.000	0.000	0.000	0.000
20	I	160	THR	0	-0.046	-0.020	22.029	0.003	0.003	0.000	0.000	0.000	0.000
21	I	161	TRP	0	0.047	0.012	16.384	-0.017	-0.017	0.000	0.000	0.000	0.000
22	I	162	ASN	0	0.021	-0.003	16.147	0.023	0.023	0.000	0.000	0.000	0.000
23	I	163	SER	0	0.000	-0.004	19.971	-0.007	-0.007	0.000	0.000	0.000	0.000
24	I	164	GLY	0	0.020	0.015	21.726	0.015	0.015	0.000	0.000	0.000	0.000
25	I	165	SER	0	-0.067	-0.042	19.313	-0.011	-0.011	0.000	0.000	0.000	0.000
26	I	166	LEU	0	-0.029	-0.009	13.792	-0.039	-0.039	0.000	0.000	0.000	0.000
27	I	167	SER	0	0.013	0.011	17.024	0.025	0.025	0.000	0.000	0.000	0.000
28	I	168	SER	0	-0.028	-0.025	13.181	0.056	0.056	0.000	0.000	0.000	0.000
29	I	169	GLY	0	0.048	0.026	12.230	-0.035	-0.035	0.000	0.000	0.000	0.000
30	I	170	VAL	0	0.008	0.017	13.236	-0.001	-0.001	0.000	0.000	0.000	0.000
31	I	171	HIS	0	-0.060	-0.029	16.010	0.072	0.072	0.000	0.000	0.000	0.000
32	I	172	THR	0	0.020	0.001	18.473	-0.017	-0.017	0.000	0.000	0.000	0.000
33	I	173	PHE	0	-0.017	0.005	17.655	0.004	0.004	0.000	0.000	0.000	0.000
34	I	174	PRO	0	0.031	0.000	23.291	-0.012	-0.012	0.000	0.000	0.000	0.000
35	I	175	ALA	0	-0.005	0.018	26.988	0.005	0.005	0.000	0.000	0.000	0.000
36	I	176	VAL	0	-0.014	-0.004	28.581	0.004	0.004	0.000	0.000	0.000	0.000
37	I	177	LEU	0	0.011	0.001	31.054	-0.005	-0.005	0.000	0.000	0.000	0.000
38	I	178	GLN	0	-0.057	-0.017	30.592	0.006	0.006	0.000	0.000	0.000	0.000
39	I	179	SER	0	-0.023	-0.050	33.364	0.004	0.004	0.000	0.000	0.000	0.000
40	I	180	ASP	-1	-0.846	-0.891	37.204	0.027	0.027	0.000	0.000	0.000	0.000
41	I	181	LEU	0	-0.052	-0.012	35.073	-0.004	-0.004	0.000	0.000	0.000	0.000
42	I	182	TYR	0	0.037	0.013	31.807	0.004	0.004	0.000	0.000	0.000	0.000
43	I	183	THR	0	-0.077	-0.046	27.173	-0.002	-0.002	0.000	0.000	0.000	0.000
44	I	184	LEU	0	0.067	0.057	24.653	0.006	0.006	0.000	0.000	0.000	0.000
45	I	185	SER	0	-0.025	-0.033	20.799	0.001	0.001	0.000	0.000	0.000	0.000
46	I	186	SER	0	0.014	0.013	19.801	-0.001	-0.001	0.000	0.000	0.000	0.000
47	I	187	SER	0	0.021	0.000	14.393	0.014	0.014	0.000	0.000	0.000	0.000
48	I	188	VAL	0	-0.002	0.008	12.857	0.011	0.011	0.000	0.000	0.000	0.000
49	I	189	THR	0	-0.016	-0.004	8.274	0.039	0.039	0.000	0.000	0.000	0.000
50	I	190	VAL	0	0.019	0.014	8.666	0.046	0.046	0.000	0.000	0.000	0.000
51	I	191	PRO	0	0.058	0.004	5.402	-0.461	-0.461	0.000	0.000	0.000	0.000
52	I	192	SER	0	-0.008	-0.045	2.677	-0.786	1.486	0.715	-1.362	-1.625	-0.008
53	I	193	SER	0	0.006	0.017	4.769	0.556	0.655	-0.001	-0.008	-0.090	0.000
54	I	194	PRO	0	0.021	0.016	7.267	0.336	0.336	0.000	0.000	0.000	0.000
55	I	195	ARG	1	0.930	0.963	8.427	0.701	0.701	0.000	0.000	0.000	0.000
56	I	196	PRO	0	-0.038	-0.032	8.302	0.182	0.182	0.000	0.000	0.000	0.000
57	I	197	SER	0	-0.038	-0.007	11.181	0.127	0.127	0.000	0.000	0.000	0.000
58	I	198	GLU	-1	-0.799	-0.881	13.391	-0.207	-0.207	0.000	0.000	0.000	0.000
59	I	199	THR	0	-0.073	-0.023	14.727	-0.048	-0.048	0.000	0.000	0.000	0.000
60	I	200	VAL	0	0.036	0.028	12.384	-0.048	-0.048	0.000	0.000	0.000	0.000
61	I	201	THR	0	-0.012	-0.010	15.857	0.030	0.030	0.000	0.000	0.000	0.000
62	I	203	ASN	0	0.020	-0.027	20.654	-0.005	-0.005	0.000	0.000	0.000	0.000
63	I	204	VAL	0	0.011	0.002	24.112	0.008	0.008	0.000	0.000	0.000	0.000
64	I	205	ALA	0	0.003	0.001	26.754	-0.003	-0.003	0.000	0.000	0.000	0.000
65	I	206	HIS	0	0.000	0.009	30.339	0.001	0.001	0.000	0.000	0.000	0.000
66	I	207	PRO	0	-0.020	-0.019	32.965	-0.001	-0.001	0.000	0.000	0.000	0.000
67	I	208	ALA	0	0.033	0.034	36.052	-0.001	-0.001	0.000	0.000	0.000	0.000
68	I	209	SER	0	0.027	0.001	36.461	0.001	0.001	0.000	0.000	0.000	0.000
69	I	210	SER	0	0.008	0.008	37.694	-0.003	-0.003	0.000	0.000	0.000	0.000
70	I	211	THR	0	-0.032	-0.008	32.798	-0.006	-0.006	0.000	0.000	0.000	0.000
71	I	212	LYS	1	0.845	0.906	31.123	0.053	0.053	0.000	0.000	0.000	0.000
72	I	213	VAL	0	0.005	0.006	27.548	0.001	0.001	0.000	0.000	0.000	0.000
73	I	214	ASP	-1	-0.868	-0.922	24.313	-0.129	-0.129	0.000	0.000	0.000	0.000
74	I	215	LYS	1	0.946	0.973	22.716	0.065	0.065	0.000	0.000	0.000	0.000
75	I	216	LYS	1	0.886	0.925	19.201	0.238	0.238	0.000	0.000	0.000	0.000
76	I	217	ILE	0	-0.022	-0.012	14.591	0.030	0.030	0.000	0.000	0.000	0.000
77	I	218	VAL	0	0.001	0.001	15.891	-0.049	-0.049	0.000	0.000	0.000	0.000
78	I	219	PRO	0	-0.013	-0.019	13.499	0.005	0.005	0.000	0.000	0.000	0.000
79	I	220	ARG	1	0.908	0.978	15.111	0.087	0.087	0.000	0.000	0.000	0.000
80	I	221	ASP	-1	-0.873	-0.949	16.156	-0.093	-0.093	0.000	0.000	0.000	0.000
81	I	222	CYS	0	-0.022	0.002	17.831	0.019	0.019	0.000	0.000	0.000	0.000

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