FMO DATABASE

FMODB ID: NN33Q

Calculation Name: 3CWI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CWI

Chain ID: A

ChEMBL ID:

UniProt ID: Q39VC5

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	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	69
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-363436.302064
FMO2-HF: Nuclear repulsion	337563.874152
FMO2-HF: Total energy	-25872.427912
FMO2-MP2: Total energy	-25947.329031

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:1:MET)

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

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.
-25.992	-15.138	22.828	-10.226	-23.455	-0.094

Interaction energy analysis for fragmet #1(A:1:MET)

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 : -0.002

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	A	3	LEU	0	0.021	0.028	2.351	-2.123	0.407	1.689	-1.275	-2.943	0.003
4	A	4	THR	0	-0.036	-0.010	4.618	0.391	0.479	-0.001	-0.017	-0.071	0.000
5	A	5	VAL	0	0.040	0.015	6.608	0.025	0.025	0.000	0.000	0.000	0.000
6	A	6	ASN	0	0.024	0.009	8.960	0.076	0.076	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.008	0.000	11.862	0.052	0.052	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.847	0.918	11.887	0.400	0.400	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.008	0.001	9.490	-0.104	-0.104	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.008	0.018	6.100	0.421	0.421	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.005	-0.012	4.052	-0.567	-0.320	0.000	-0.070	-0.176	0.000
12	A	12	VAL	0	-0.020	-0.003	2.256	-0.359	1.215	2.008	-1.027	-2.555	0.002
13	A	13	ASP	-1	-0.909	-0.943	1.944	-7.126	-8.656	7.056	-2.901	-2.626	-0.030
14	A	14	GLY	0	-0.043	-0.033	4.325	0.122	0.212	-0.001	-0.011	-0.078	0.000
15	A	15	ALA	0	-0.028	-0.012	3.393	0.791	1.335	0.017	-0.116	-0.445	0.000
16	A	16	GLU	-1	-0.919	-0.959	2.468	-10.393	-7.548	2.218	-2.091	-2.972	-0.024
17	A	17	SER	0	-0.090	-0.058	2.892	0.612	1.463	3.391	-1.839	-2.403	0.000
18	A	18	LEU	0	0.013	0.013	3.725	-0.014	-1.502	0.044	2.345	-0.900	-0.002
19	A	19	ASN	0	0.032	0.038	5.504	-0.654	-0.640	-0.001	-0.005	-0.008	0.000
20	A	20	VAL	0	0.051	0.009	8.003	0.042	0.042	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.028	-0.041	9.221	-0.061	-0.061	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.918	-0.958	8.702	0.828	0.828	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.003	0.004	5.178	-0.107	-0.107	0.000	0.000	0.000	0.000
24	A	24	LEU	0	0.006	0.000	8.461	-0.184	-0.184	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.017	0.004	11.780	-0.074	-0.074	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.005	0.008	9.242	-0.071	-0.071	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.031	-0.021	7.561	-0.085	-0.085	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.813	0.909	11.269	0.113	0.113	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.002	0.010	12.348	-0.017	-0.017	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.011	0.002	15.072	0.027	0.027	0.000	0.000	0.000	0.000
31	A	31	GLN	0	0.002	0.004	18.767	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.085	0.050	16.562	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.907	-0.961	18.058	-0.027	-0.027	0.000	0.000	0.000	0.000
34	A	34	TYR	0	-0.065	-0.036	20.893	0.006	0.006	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.017	0.019	15.930	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.036	-0.031	17.358	0.021	0.021	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.003	-0.007	10.830	-0.022	-0.022	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.896	-0.939	12.957	-0.148	-0.148	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.009	-0.012	6.930	-0.078	-0.078	0.000	0.000	0.000	0.000
40	A	40	ASN	0	-0.060	-0.058	8.281	-0.045	-0.045	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.001	0.006	11.343	0.046	0.046	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.952	-0.956	13.711	-0.042	-0.042	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.012	-0.014	14.127	-0.014	-0.014	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.006	-0.002	10.547	0.022	0.022	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.949	-0.972	15.238	0.002	0.002	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.836	0.896	16.419	0.030	0.030	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.921	-0.955	17.177	0.057	0.057	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.008	-0.003	15.442	0.017	0.017	0.000	0.000	0.000	0.000
49	A	49	PHE	0	-0.008	0.001	12.657	0.020	0.020	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.821	-0.890	11.732	0.243	0.243	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.064	-0.029	12.593	0.066	0.066	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.035	-0.025	9.208	0.031	0.031	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.080	-0.046	5.778	0.125	0.125	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.012	0.004	2.386	-0.689	-0.174	0.522	-0.239	-0.798	0.000
55	A	55	LYS	1	0.953	0.945	2.712	-1.348	0.573	1.187	-1.004	-2.103	-0.012
56	A	56	ASP	-1	-0.852	-0.927	2.450	-6.926	-3.604	4.594	-3.202	-4.715	-0.030
57	A	57	GLY	0	-0.042	-0.031	3.069	1.667	0.776	0.106	1.241	-0.456	-0.001
58	A	58	ASP	-1	-0.819	-0.870	4.221	-0.525	-0.303	-0.001	-0.015	-0.206	0.000
59	A	59	ALA	0	-0.042	-0.035	6.079	-0.280	-0.280	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.004	0.005	6.295	0.151	0.151	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.960	-0.987	8.865	-0.357	-0.357	0.000	0.000	0.000	0.000
62	A	62	PHE	0	-0.032	-0.017	8.933	0.040	0.040	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.016	0.016	14.230	0.002	0.002	0.000	0.000	0.000	0.000
64	A	64	TYR	0	-0.028	-0.040	17.821	0.008	0.008	0.000	0.000	0.000	0.000
65	A	65	PHE	0	0.000	0.010	20.013	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	MET	0	-0.012	-0.017	24.237	0.009	0.009	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.013	-0.001	27.671	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	68	GLY	0	-0.033	-0.009	31.090	0.003	0.003	0.000	0.000	0.000	0.000
69	A	69	GLY	0	-0.007	0.009	30.367	0.003	0.003	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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