FMO DATABASE

FMODB ID: K9KK3

Calculation Name: 5I41-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5I41

Chain ID: B

ChEMBL ID:

UniProt ID: P45870

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	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	67
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-383967.669026
FMO2-HF: Nuclear repulsion	357760.215367
FMO2-HF: Total energy	-26207.45366
FMO2-MP2: Total energy	-26283.956731

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(B:-1:SER)

Summations of interaction energy for fragment #1(B:-1: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.
-28.223	-32.948	19.41	-8.504	-6.181	-0.076

Interaction energy analysis for fragmet #1(B:-1:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.036 / q_NPA : -0.039

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	B	1	MET	0	-0.020	0.004	3.872	1.844	3.285	-0.016	-0.765	-0.660	0.002
4	B	2	ASN	0	0.073	0.035	7.299	-0.434	-0.434	0.000	0.000	0.000	0.000
5	B	3	THR	0	0.039	-0.001	8.426	-0.029	-0.029	0.000	0.000	0.000	0.000
6	B	4	ASN	0	-0.011	-0.009	12.055	-0.066	-0.066	0.000	0.000	0.000	0.000
7	B	5	MET	0	0.030	0.025	8.784	-0.018	-0.018	0.000	0.000	0.000	0.000
8	B	6	VAL	0	0.025	0.016	10.995	-0.047	-0.047	0.000	0.000	0.000	0.000
9	B	7	ALA	0	-0.020	-0.020	13.462	-0.016	-0.016	0.000	0.000	0.000	0.000
10	B	8	SER	0	0.005	0.000	15.068	-0.008	-0.008	0.000	0.000	0.000	0.000
11	B	9	GLU	-1	-0.864	-0.920	13.591	0.102	0.102	0.000	0.000	0.000	0.000
12	B	10	LEU	0	-0.026	-0.003	16.444	-0.027	-0.027	0.000	0.000	0.000	0.000
13	B	11	GLY	0	0.028	0.032	19.142	-0.012	-0.012	0.000	0.000	0.000	0.000
14	B	12	VAL	0	-0.075	-0.039	19.707	-0.018	-0.018	0.000	0.000	0.000	0.000
15	B	13	SER	0	0.028	0.015	20.096	0.013	0.013	0.000	0.000	0.000	0.000
16	B	14	ALA	0	0.101	0.038	16.577	-0.020	-0.020	0.000	0.000	0.000	0.000
17	B	15	LYS	1	0.960	0.974	18.073	-0.015	-0.015	0.000	0.000	0.000	0.000
18	B	16	THR	0	-0.041	-0.031	20.730	-0.015	-0.015	0.000	0.000	0.000	0.000
19	B	17	VAL	0	0.045	0.036	15.074	-0.012	-0.012	0.000	0.000	0.000	0.000
20	B	18	GLN	0	0.002	-0.002	14.536	-0.035	-0.035	0.000	0.000	0.000	0.000
21	B	19	ARG	1	0.921	0.975	18.462	0.059	0.059	0.000	0.000	0.000	0.000
22	B	20	TRP	0	0.067	0.019	20.507	-0.005	-0.005	0.000	0.000	0.000	0.000
23	B	21	VAL	0	0.032	0.014	15.803	-0.003	-0.003	0.000	0.000	0.000	0.000
24	B	22	LYS	1	0.888	0.947	18.387	0.226	0.226	0.000	0.000	0.000	0.000
25	B	23	GLN	0	-0.023	-0.026	21.361	0.006	0.006	0.000	0.000	0.000	0.000
26	B	24	LEU	0	0.001	0.004	21.956	0.007	0.007	0.000	0.000	0.000	0.000
27	B	25	ASN	0	-0.073	-0.026	21.424	-0.013	-0.013	0.000	0.000	0.000	0.000
28	B	26	LEU	0	-0.001	0.013	17.070	-0.011	-0.011	0.000	0.000	0.000	0.000
29	B	27	PRO	0	0.015	0.017	13.538	0.003	0.003	0.000	0.000	0.000	0.000
30	B	28	ALA	0	-0.002	-0.024	12.401	0.035	0.035	0.000	0.000	0.000	0.000
31	B	29	GLU	-1	-0.864	-0.922	8.346	-0.923	-0.923	0.000	0.000	0.000	0.000
32	B	30	ARG	1	0.809	0.886	8.538	0.880	0.880	0.000	0.000	0.000	0.000
33	B	31	ASN	0	0.055	0.029	3.825	-0.712	-0.605	-0.001	-0.018	-0.088	0.000
34	B	32	GLU	-1	-0.793	-0.895	1.665	-30.100	-36.373	19.427	-7.721	-5.433	-0.078
35	B	33	LEU	0	-0.058	-0.016	5.798	0.793	0.793	0.000	0.000	0.000	0.000
36	B	34	GLY	0	0.024	0.017	8.320	0.283	0.283	0.000	0.000	0.000	0.000
37	B	35	HIS	0	-0.034	-0.016	8.607	0.237	0.237	0.000	0.000	0.000	0.000
38	B	36	TYR	0	-0.013	-0.009	8.562	-0.192	-0.192	0.000	0.000	0.000	0.000
39	B	37	SER	0	-0.026	-0.022	5.657	0.355	0.355	0.000	0.000	0.000	0.000
40	B	38	PHE	0	-0.001	0.013	7.906	-0.069	-0.069	0.000	0.000	0.000	0.000
41	B	39	THR	0	0.026	-0.015	7.241	-0.089	-0.089	0.000	0.000	0.000	0.000
42	B	40	ALA	0	0.044	-0.001	9.130	0.195	0.195	0.000	0.000	0.000	0.000
43	B	41	GLU	-1	-0.803	-0.871	11.698	-0.149	-0.149	0.000	0.000	0.000	0.000
44	B	42	ASP	-1	-0.765	-0.867	11.429	-0.570	-0.570	0.000	0.000	0.000	0.000
45	B	43	VAL	0	-0.010	-0.009	12.223	0.073	0.073	0.000	0.000	0.000	0.000
46	B	44	LYS	1	0.823	0.900	14.849	0.239	0.239	0.000	0.000	0.000	0.000
47	B	45	VAL	0	-0.005	0.001	17.169	0.033	0.033	0.000	0.000	0.000	0.000
48	B	46	LEU	0	0.017	-0.006	15.553	0.031	0.031	0.000	0.000	0.000	0.000
49	B	47	LYS	1	0.851	0.916	17.159	0.000	0.000	0.000	0.000	0.000	0.000
50	B	48	SER	0	-0.031	0.004	20.748	0.022	0.022	0.000	0.000	0.000	0.000
51	B	49	VAL	0	0.022	0.018	21.837	0.009	0.009	0.000	0.000	0.000	0.000
52	B	50	LYS	1	0.865	0.931	22.752	0.000	0.000	0.000	0.000	0.000	0.000
53	B	51	LYS	1	0.954	0.989	24.600	0.046	0.046	0.000	0.000	0.000	0.000
54	B	52	GLN	0	0.027	0.003	25.864	0.007	0.007	0.000	0.000	0.000	0.000
55	B	53	ILE	0	0.015	0.012	25.932	0.003	0.003	0.000	0.000	0.000	0.000
56	B	54	SER	0	-0.096	-0.057	28.068	0.007	0.007	0.000	0.000	0.000	0.000
57	B	55	GLU	-1	-0.975	-0.981	30.616	-0.020	-0.020	0.000	0.000	0.000	0.000
58	B	56	GLY	0	-0.027	-0.006	32.681	0.001	0.001	0.000	0.000	0.000	0.000
59	B	57	THR	0	-0.078	-0.036	30.709	-0.002	-0.002	0.000	0.000	0.000	0.000
60	B	58	ALA	0	0.004	0.003	31.330	-0.002	-0.002	0.000	0.000	0.000	0.000
61	B	59	ILE	0	-0.037	-0.035	25.764	-0.005	-0.005	0.000	0.000	0.000	0.000
62	B	60	GLN	0	-0.051	-0.045	28.616	-0.012	-0.012	0.000	0.000	0.000	0.000
63	B	61	ASP	-1	-0.840	-0.910	30.924	-0.072	-0.072	0.000	0.000	0.000	0.000
64	B	62	ILE	0	-0.068	-0.028	25.520	0.002	0.002	0.000	0.000	0.000	0.000
65	B	63	HIS	0	0.007	0.016	26.830	-0.007	-0.007	0.000	0.000	0.000	0.000
66	B	64	LEU	0	0.001	-0.011	21.970	-0.003	-0.003	0.000	0.000	0.000	0.000
67	B	65	PRO	0	-0.013	0.004	20.306	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:-1:SER)