FMO DATABASE

FMODB ID: K9GV3

Calculation Name: 1KW4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1KW4

Chain ID: A

ChEMBL ID:

UniProt ID: P39769

Base Structure: X-ray

Registration Date: 2023-06-22

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	70
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-426573.556571
FMO2-HF: Nuclear repulsion	398819.478883
FMO2-HF: Total energy	-27754.077689
FMO2-MP2: Total energy	-27834.326142

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:10:ASP)

Summations of interaction energy for fragment #1(A:10:ASP)

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.
38.659	41.107	-0.029	-1.269	-1.15	0.003

Interaction energy analysis for fragmet #1(A:10:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.944 / q_NPA : -0.983

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	12	PRO	0	0.022	0.036	3.807	-2.952	-0.504	-0.029	-1.269	-1.150	0.003
4	A	13	PRO	0	0.047	0.012	6.544	1.327	1.327	0.000	0.000	0.000	0.000
5	A	14	ILE	0	0.077	0.052	9.403	-1.472	-1.472	0.000	0.000	0.000	0.000
6	A	15	SER	0	-0.057	-0.023	11.079	-0.830	-0.830	0.000	0.000	0.000	0.000
7	A	16	SER	0	-0.081	-0.064	10.716	-1.161	-1.161	0.000	0.000	0.000	0.000
8	A	17	TRP	0	-0.039	-0.011	6.951	-0.340	-0.340	0.000	0.000	0.000	0.000
9	A	18	SER	0	0.059	0.028	12.799	-1.858	-1.858	0.000	0.000	0.000	0.000
10	A	19	VAL	0	0.067	0.019	15.285	1.011	1.011	0.000	0.000	0.000	0.000
11	A	20	ASP	-1	-0.862	-0.926	15.952	17.564	17.564	0.000	0.000	0.000	0.000
12	A	21	ASP	-1	-0.876	-0.922	11.201	26.129	26.129	0.000	0.000	0.000	0.000
13	A	22	VAL	0	-0.042	-0.021	12.050	2.197	2.197	0.000	0.000	0.000	0.000
14	A	23	SER	0	-0.038	-0.030	13.808	0.255	0.255	0.000	0.000	0.000	0.000
15	A	24	ASN	0	0.005	-0.010	11.197	-0.752	-0.752	0.000	0.000	0.000	0.000
16	A	25	PHE	0	0.003	0.000	8.449	1.419	1.419	0.000	0.000	0.000	0.000
17	A	26	ILE	0	-0.030	-0.017	10.995	0.175	0.175	0.000	0.000	0.000	0.000
18	A	27	ARG	1	0.923	0.963	13.886	-19.614	-19.614	0.000	0.000	0.000	0.000
19	A	28	GLU	-1	-0.975	-0.982	8.705	33.838	33.838	0.000	0.000	0.000	0.000
20	A	29	LEU	0	-0.026	0.005	11.416	0.810	0.810	0.000	0.000	0.000	0.000
21	A	30	PRO	0	0.004	0.001	13.333	-2.020	-2.020	0.000	0.000	0.000	0.000
22	A	31	GLY	0	-0.040	-0.044	16.143	-0.535	-0.535	0.000	0.000	0.000	0.000
23	A	32	CYS	0	-0.024	-0.006	16.543	-0.948	-0.948	0.000	0.000	0.000	0.000
24	A	33	GLN	0	0.035	0.013	18.096	0.107	0.107	0.000	0.000	0.000	0.000
25	A	34	ASP	-1	-0.932	-0.958	19.004	13.494	13.494	0.000	0.000	0.000	0.000
26	A	35	TYR	0	0.000	-0.003	20.255	-0.647	-0.647	0.000	0.000	0.000	0.000
27	A	36	VAL	0	-0.012	0.000	17.227	0.276	0.276	0.000	0.000	0.000	0.000
28	A	37	ASP	-1	-0.861	-0.937	19.803	13.823	13.823	0.000	0.000	0.000	0.000
29	A	38	ASP	-1	-0.888	-0.941	23.082	12.639	12.639	0.000	0.000	0.000	0.000
30	A	39	PHE	0	-0.057	-0.055	17.905	0.048	0.048	0.000	0.000	0.000	0.000
31	A	40	ILE	0	0.021	0.012	19.566	0.043	0.043	0.000	0.000	0.000	0.000
32	A	41	GLN	0	-0.036	-0.013	21.864	-0.278	-0.278	0.000	0.000	0.000	0.000
33	A	42	GLN	0	-0.084	-0.043	23.605	-0.522	-0.522	0.000	0.000	0.000	0.000
34	A	43	GLU	-1	-0.968	-0.971	22.374	12.408	12.408	0.000	0.000	0.000	0.000
35	A	44	ILE	0	-0.052	-0.020	17.728	0.160	0.160	0.000	0.000	0.000	0.000
36	A	45	ASP	-1	-0.821	-0.916	17.125	17.509	17.509	0.000	0.000	0.000	0.000
37	A	46	GLY	0	0.023	-0.011	14.419	0.226	0.226	0.000	0.000	0.000	0.000
38	A	47	GLN	0	-0.022	-0.027	15.088	0.483	0.483	0.000	0.000	0.000	0.000
39	A	48	ALA	0	-0.014	0.008	18.000	-0.499	-0.499	0.000	0.000	0.000	0.000
40	A	49	LEU	0	0.000	-0.001	12.677	-0.418	-0.418	0.000	0.000	0.000	0.000
41	A	50	LEU	0	-0.040	-0.020	13.490	-0.108	-0.108	0.000	0.000	0.000	0.000
42	A	51	ARG	1	0.846	0.923	16.789	-14.550	-14.550	0.000	0.000	0.000	0.000
43	A	52	LEU	0	0.006	0.021	18.497	-0.958	-0.958	0.000	0.000	0.000	0.000
44	A	53	LYS	1	0.930	0.966	19.859	-12.244	-12.244	0.000	0.000	0.000	0.000
45	A	54	GLU	-1	-0.846	-0.948	22.425	12.057	12.057	0.000	0.000	0.000	0.000
46	A	55	LYS	1	0.989	0.991	23.554	-11.282	-11.282	0.000	0.000	0.000	0.000
47	A	56	HIS	0	-0.009	-0.009	23.905	-0.052	-0.052	0.000	0.000	0.000	0.000
48	A	57	LEU	0	0.032	0.030	19.641	-0.193	-0.193	0.000	0.000	0.000	0.000
49	A	58	VAL	0	0.012	0.014	23.939	-0.217	-0.217	0.000	0.000	0.000	0.000
50	A	59	ASN	0	-0.101	-0.053	26.865	-0.203	-0.203	0.000	0.000	0.000	0.000
51	A	60	ALA	0	-0.023	-0.013	27.126	-0.269	-0.269	0.000	0.000	0.000	0.000
52	A	61	MET	0	-0.008	0.002	21.771	0.015	0.015	0.000	0.000	0.000	0.000
53	A	62	GLY	0	0.011	0.032	26.712	0.047	0.047	0.000	0.000	0.000	0.000
54	A	63	MET	0	-0.036	0.014	20.427	0.166	0.166	0.000	0.000	0.000	0.000
55	A	64	LYS	1	0.947	0.963	25.338	-11.703	-11.703	0.000	0.000	0.000	0.000
56	A	65	LEU	0	0.077	0.020	24.257	0.524	0.524	0.000	0.000	0.000	0.000
57	A	66	GLY	0	-0.005	0.006	23.027	0.430	0.430	0.000	0.000	0.000	0.000
58	A	67	PRO	0	0.001	-0.026	19.744	0.660	0.660	0.000	0.000	0.000	0.000
59	A	68	ALA	0	0.093	0.043	18.955	0.939	0.939	0.000	0.000	0.000	0.000
60	A	69	LEU	0	-0.024	-0.019	19.518	0.620	0.620	0.000	0.000	0.000	0.000
61	A	70	LYS	1	0.852	0.927	16.104	-16.837	-16.837	0.000	0.000	0.000	0.000
62	A	71	ILE	0	0.043	0.029	14.738	1.613	1.613	0.000	0.000	0.000	0.000
63	A	72	VAL	0	-0.013	-0.004	14.555	1.215	1.215	0.000	0.000	0.000	0.000
64	A	73	ALA	0	0.039	0.027	15.515	0.717	0.717	0.000	0.000	0.000	0.000
65	A	74	LYS	1	0.933	0.979	7.335	-36.448	-36.448	0.000	0.000	0.000	0.000
66	A	75	VAL	0	0.045	0.028	10.487	2.865	2.865	0.000	0.000	0.000	0.000
67	A	76	GLU	-1	-0.982	-0.997	11.905	18.610	18.610	0.000	0.000	0.000	0.000
68	A	77	SER	0	-0.118	-0.068	10.252	1.085	1.085	0.000	0.000	0.000	0.000
69	A	78	ILE	0	-0.035	-0.007	6.434	1.817	1.817	0.000	0.000	0.000	0.000
70	A	79	LYS	1	0.933	0.976	8.634	-20.752	-20.752	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:ASP)