FMO DATABASE

FMODB ID: 6625Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-218313.902475
FMO2-HF: Nuclear repulsion	200750.599133
FMO2-HF: Total energy	-17563.303342
FMO2-MP2: Total energy	-17615.908452

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.
0.042	3.506	1.168	-1.725	-2.907	-0.003

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 : 0.001 / q_NPA : -0.010

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	0.016	3.466	-1.532	-0.054	0.022	-0.670	-0.830	0.001
4	B	182	ALA	0	0.059	0.013	5.542	0.671	0.671	0.000	0.000	0.000	0.000
5	B	183	SER	0	-0.041	-0.019	6.954	0.162	0.162	0.000	0.000	0.000	0.000
6	B	184	VAL	0	-0.007	-0.002	8.144	0.134	0.134	0.000	0.000	0.000	0.000
7	B	185	ILE	0	-0.010	0.010	5.988	0.103	0.103	0.000	0.000	0.000	0.000
8	B	186	PRO	0	0.008	0.003	9.818	0.047	0.047	0.000	0.000	0.000	0.000
9	B	187	GLU	-1	-0.751	-0.847	13.497	-0.048	-0.048	0.000	0.000	0.000	0.000
10	B	188	GLU	-1	-0.796	-0.889	15.102	0.090	0.090	0.000	0.000	0.000	0.000
11	B	189	LEU	0	-0.008	-0.003	11.433	0.028	0.028	0.000	0.000	0.000	0.000
12	B	190	ILE	0	-0.033	-0.026	11.131	0.063	0.063	0.000	0.000	0.000	0.000
13	B	191	SER	0	-0.045	-0.017	14.271	0.029	0.029	0.000	0.000	0.000	0.000
14	B	192	GLN	0	-0.008	-0.030	17.268	0.039	0.039	0.000	0.000	0.000	0.000
15	B	193	ALA	0	0.014	0.005	14.754	0.014	0.014	0.000	0.000	0.000	0.000
16	B	194	GLN	0	-0.024	-0.029	16.669	-0.012	-0.012	0.000	0.000	0.000	0.000
17	B	195	VAL	0	-0.040	-0.004	18.714	-0.006	-0.006	0.000	0.000	0.000	0.000
18	B	196	VAL	0	0.005	0.017	20.146	-0.006	-0.006	0.000	0.000	0.000	0.000
19	B	197	LEU	0	-0.049	-0.016	16.008	-0.001	-0.001	0.000	0.000	0.000	0.000
20	B	198	GLN	0	0.045	0.013	20.080	-0.011	-0.011	0.000	0.000	0.000	0.000
21	B	199	GLY	0	0.000	-0.009	22.374	0.010	0.010	0.000	0.000	0.000	0.000
22	B	200	LYS	1	0.880	0.959	16.644	-0.199	-0.199	0.000	0.000	0.000	0.000
23	B	201	SER	0	0.001	-0.006	15.100	-0.004	-0.004	0.000	0.000	0.000	0.000
24	B	202	ARG	1	0.933	0.913	13.694	0.140	0.140	0.000	0.000	0.000	0.000
25	B	203	SER	0	-0.010	0.005	11.349	0.038	0.038	0.000	0.000	0.000	0.000
26	B	204	VAL	0	-0.043	-0.022	10.547	0.100	0.100	0.000	0.000	0.000	0.000
27	B	205	ILE	0	0.050	0.032	10.630	0.170	0.170	0.000	0.000	0.000	0.000
28	B	206	ILE	0	0.002	0.005	6.969	0.097	0.097	0.000	0.000	0.000	0.000
29	B	207	ARG	1	0.944	0.978	6.093	-0.596	-0.596	0.000	0.000	0.000	0.000
30	B	208	GLU	-1	-0.794	-0.865	6.363	2.104	2.104	0.000	0.000	0.000	0.000
31	B	209	LEU	0	0.049	0.025	7.875	0.200	0.200	0.000	0.000	0.000	0.000
32	B	210	GLN	0	-0.109	-0.059	2.330	-0.658	0.729	1.141	-0.890	-1.638	-0.003
33	B	211	ARG	1	0.821	0.898	3.785	-0.500	0.075	0.006	-0.165	-0.416	-0.001
34	B	212	THR	0	-0.023	-0.018	5.740	-0.361	-0.337	-0.001	0.000	-0.023	0.000
35	B	213	ASN	0	-0.044	-0.018	5.238	-0.034	-0.034	0.000	0.000	0.000	0.000
36	B	214	LEU	0	-0.019	-0.030	6.187	-0.362	-0.362	0.000	0.000	0.000	0.000
37	B	215	ASP	-1	-0.812	-0.886	8.765	0.368	0.368	0.000	0.000	0.000	0.000
38	B	216	VAL	0	0.037	0.007	11.554	0.090	0.090	0.000	0.000	0.000	0.000
39	B	217	ASN	0	0.009	0.017	13.554	-0.025	-0.025	0.000	0.000	0.000	0.000
40	B	218	LEU	0	0.006	0.016	11.517	-0.009	-0.009	0.000	0.000	0.000	0.000
41	B	219	ALA	0	-0.009	-0.008	11.004	0.021	0.021	0.000	0.000	0.000	0.000
42	B	220	VAL	0	0.004	-0.009	12.831	-0.024	-0.024	0.000	0.000	0.000	0.000
43	B	221	ASN	0	-0.030	-0.031	16.366	-0.046	-0.046	0.000	0.000	0.000	0.000
44	B	222	ASN	0	-0.043	-0.032	11.421	-0.126	-0.126	0.000	0.000	0.000	0.000
45	B	223	LEU	0	-0.056	-0.033	12.764	-0.030	-0.030	0.000	0.000	0.000	0.000
46	B	224	LEU	0	-0.055	-0.013	16.387	-0.052	-0.052	0.000	0.000	0.000	0.000
47	B	225	SER	0	-0.086	-0.032	18.126	-0.034	-0.034	0.000	0.000	0.000	0.000

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