FMO DATABASE

FMODB ID: 22QGR

Calculation Name: 2QHO-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QHO

Chain ID: B

ChEMBL ID:

UniProt ID: P0CH28

Base Structure: X-ray

Registration Date: 2023-06-20

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	47
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-217547.506767
FMO2-HF: Nuclear repulsion	199984.302878
FMO2-HF: Total energy	-17563.203889
FMO2-MP2: Total energy	-17615.84921

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:179:SER)

Summations of interaction energy for fragment #1(B:179: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.
1.435	4.695	1.726	-1.834	-3.152	-0.002

Interaction energy analysis for fragmet #1(B:179:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.012

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	181	PRO	0	0.040	0.017	3.327	-0.651	0.986	0.047	-0.716	-0.969	-0.001
4	B	182	ALA	0	0.073	0.021	5.633	0.662	0.662	0.000	0.000	0.000	0.000
5	B	183	SER	0	-0.025	-0.010	7.213	0.108	0.108	0.000	0.000	0.000	0.000
6	B	184	VAL	0	-0.026	-0.018	7.705	0.152	0.152	0.000	0.000	0.000	0.000
7	B	185	ILE	0	-0.029	0.000	5.635	0.143	0.143	0.000	0.000	0.000	0.000
8	B	186	PRO	0	0.026	0.016	9.513	0.067	0.067	0.000	0.000	0.000	0.000
9	B	187	GLU	-1	-0.743	-0.847	13.031	-0.081	-0.081	0.000	0.000	0.000	0.000
10	B	188	GLU	-1	-0.856	-0.913	14.978	0.060	0.060	0.000	0.000	0.000	0.000
11	B	189	LEU	0	0.009	0.006	11.051	0.034	0.034	0.000	0.000	0.000	0.000
12	B	190	ILE	0	-0.028	-0.022	10.915	0.073	0.073	0.000	0.000	0.000	0.000
13	B	191	SER	0	0.015	0.009	13.771	0.043	0.043	0.000	0.000	0.000	0.000
14	B	192	GLN	0	-0.018	-0.031	16.592	0.046	0.046	0.000	0.000	0.000	0.000
15	B	193	ALA	0	0.000	-0.002	14.480	0.016	0.016	0.000	0.000	0.000	0.000
16	B	194	GLN	0	-0.024	-0.027	16.343	-0.011	-0.011	0.000	0.000	0.000	0.000
17	B	195	VAL	0	-0.029	-0.005	18.360	-0.003	-0.003	0.000	0.000	0.000	0.000
18	B	196	VAL	0	-0.011	0.013	19.700	-0.004	-0.004	0.000	0.000	0.000	0.000
19	B	197	LEU	0	-0.055	-0.024	16.171	0.001	0.001	0.000	0.000	0.000	0.000
20	B	198	GLN	0	0.054	0.020	20.124	-0.010	-0.010	0.000	0.000	0.000	0.000
21	B	199	GLY	0	-0.018	-0.013	22.294	0.009	0.009	0.000	0.000	0.000	0.000
22	B	200	LYS	1	0.907	0.966	16.641	-0.220	-0.220	0.000	0.000	0.000	0.000
23	B	201	SER	0	0.014	0.010	15.567	-0.008	-0.008	0.000	0.000	0.000	0.000
24	B	202	ARG	1	0.927	0.902	13.637	0.175	0.175	0.000	0.000	0.000	0.000
25	B	203	SER	0	-0.014	0.004	11.442	0.048	0.048	0.000	0.000	0.000	0.000
26	B	204	VAL	0	-0.043	-0.026	10.489	0.127	0.127	0.000	0.000	0.000	0.000
27	B	205	ILE	0	0.070	0.045	10.870	0.177	0.177	0.000	0.000	0.000	0.000
28	B	206	ILE	0	-0.024	-0.011	7.115	0.115	0.115	0.000	0.000	0.000	0.000
29	B	207	ARG	1	0.935	0.971	6.280	-0.531	-0.531	0.000	0.000	0.000	0.000
30	B	208	GLU	-1	-0.814	-0.877	6.297	2.259	2.259	0.000	0.000	0.000	0.000
31	B	209	LEU	0	0.058	0.026	7.434	0.274	0.274	0.000	0.000	0.000	0.000
32	B	210	GLN	0	-0.104	-0.051	2.186	-0.608	0.263	1.647	-0.936	-1.583	0.000
33	B	211	ARG	1	0.840	0.904	3.670	0.233	0.947	0.033	-0.182	-0.564	-0.001
34	B	212	THR	0	-0.023	-0.006	5.280	-0.487	-0.449	-0.001	0.000	-0.036	0.000
35	B	213	ASN	0	-0.043	-0.017	5.432	-0.465	-0.465	0.000	0.000	0.000	0.000
36	B	214	LEU	0	-0.022	-0.032	6.036	-0.444	-0.444	0.000	0.000	0.000	0.000
37	B	215	ASP	-1	-0.830	-0.881	8.580	0.340	0.340	0.000	0.000	0.000	0.000
38	B	216	VAL	0	0.020	-0.016	11.659	0.112	0.112	0.000	0.000	0.000	0.000
39	B	217	ASN	0	0.015	0.009	13.082	-0.007	-0.007	0.000	0.000	0.000	0.000
40	B	218	LEU	0	0.012	0.020	11.657	-0.009	-0.009	0.000	0.000	0.000	0.000
41	B	219	ALA	0	-0.013	-0.006	10.538	0.031	0.031	0.000	0.000	0.000	0.000
42	B	220	VAL	0	0.016	-0.006	12.373	-0.018	-0.018	0.000	0.000	0.000	0.000
43	B	221	ASN	0	-0.040	-0.034	15.852	-0.049	-0.049	0.000	0.000	0.000	0.000
44	B	222	ASN	0	-0.036	-0.033	11.388	-0.139	-0.139	0.000	0.000	0.000	0.000
45	B	223	LEU	0	-0.065	-0.038	12.791	-0.039	-0.039	0.000	0.000	0.000	0.000
46	B	224	LEU	0	-0.064	-0.014	16.270	-0.051	-0.051	0.000	0.000	0.000	0.000
47	B	225	SER	0	-0.070	-0.017	18.481	-0.035	-0.035	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:179:SER)