FMO DATABASE

FMODB ID: 5J1ZZ

Calculation Name: 4K12-A-Xray372

Preferred Name: Complement factor H

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4K12

Chain ID: A

ChEMBL ID: CHEMBL4629

UniProt ID: P08603

Base Structure: X-ray

Registration Date: 2023-09-23

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	62
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-355987.851978
FMO2-HF: Nuclear repulsion	329105.350358
FMO2-HF: Total energy	-26882.501621
FMO2-MP2: Total energy	-26956.315662

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:0:GLY)

Summations of interaction energy for fragment #1(A:0:GLY)

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.
-2.019	-1.366	7.434	-4.222	-3.866	-0.003

Interaction energy analysis for fragmet #1(A:0:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.084 / q_NPA : 0.025

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	2	HIS	1	0.860	0.921	3.530	1.107	4.262	0.001	-1.860	-1.297	0.006
4	A	3	MET	0	0.015	0.012	2.503	-0.597	-3.200	7.434	-2.352	-2.480	-0.009
5	A	4	SER	0	0.015	0.005	4.804	0.199	0.300	-0.001	-0.010	-0.089	0.000
6	A	5	CYS	0	-0.078	0.001	7.039	-0.283	-0.283	0.000	0.000	0.000	0.000
7	A	6	ASP	-1	-0.863	-0.930	10.134	-1.197	-1.197	0.000	0.000	0.000	0.000
8	A	7	ILE	0	-0.002	-0.002	12.078	0.040	0.040	0.000	0.000	0.000	0.000
9	A	8	PRO	0	-0.041	-0.001	15.790	0.011	0.011	0.000	0.000	0.000	0.000
10	A	9	VAL	0	-0.007	-0.016	17.712	0.047	0.047	0.000	0.000	0.000	0.000
11	A	10	PHE	0	0.003	0.006	20.522	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	11	MET	0	-0.023	-0.016	24.039	0.020	0.020	0.000	0.000	0.000	0.000
13	A	12	ASN	0	-0.038	-0.017	27.400	0.003	0.003	0.000	0.000	0.000	0.000
14	A	13	ALA	0	0.017	0.015	26.851	0.006	0.006	0.000	0.000	0.000	0.000
15	A	14	ARG	1	0.809	0.884	26.522	0.181	0.181	0.000	0.000	0.000	0.000
16	A	15	THR	0	0.037	-0.018	21.708	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	16	LYS	1	0.798	0.891	24.664	0.222	0.222	0.000	0.000	0.000	0.000
18	A	17	ASN	0	0.036	0.012	19.326	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	18	ASP	-1	-0.884	-0.938	20.697	-0.285	-0.285	0.000	0.000	0.000	0.000
20	A	19	PHE	0	-0.064	-0.012	15.357	0.006	0.006	0.000	0.000	0.000	0.000
21	A	20	THR	0	0.023	-0.004	14.768	-0.044	-0.044	0.000	0.000	0.000	0.000
22	A	21	TRP	0	-0.060	-0.024	7.696	-0.164	-0.164	0.000	0.000	0.000	0.000
23	A	22	PHE	0	0.020	0.022	10.905	0.124	0.124	0.000	0.000	0.000	0.000
24	A	23	LYS	1	0.873	0.902	8.621	0.410	0.410	0.000	0.000	0.000	0.000
25	A	24	LEU	0	-0.032	-0.012	7.400	0.177	0.177	0.000	0.000	0.000	0.000
26	A	25	ASN	0	-0.077	-0.051	10.243	0.193	0.193	0.000	0.000	0.000	0.000
27	A	26	ASP	-1	-0.786	-0.845	12.910	-0.718	-0.718	0.000	0.000	0.000	0.000
28	A	27	THR	0	0.001	-0.017	14.976	-0.045	-0.045	0.000	0.000	0.000	0.000
29	A	28	LEU	0	-0.049	-0.014	17.840	0.007	0.007	0.000	0.000	0.000	0.000
30	A	29	ASP	-1	-0.832	-0.886	19.735	-0.329	-0.329	0.000	0.000	0.000	0.000
31	A	30	TYR	0	-0.089	-0.052	23.373	0.007	0.007	0.000	0.000	0.000	0.000
32	A	31	GLU	-1	-0.753	-0.847	25.473	-0.180	-0.180	0.000	0.000	0.000	0.000
33	A	32	CYS	0	-0.059	-0.009	26.473	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	33	HIS	0	-0.054	-0.034	31.190	0.007	0.007	0.000	0.000	0.000	0.000
35	A	34	ASP	-1	-0.899	-0.956	33.646	-0.137	-0.137	0.000	0.000	0.000	0.000
36	A	35	GLY	0	0.004	0.003	37.293	0.004	0.004	0.000	0.000	0.000	0.000
37	A	36	TYR	0	-0.090	-0.067	33.617	0.000	0.000	0.000	0.000	0.000	0.000
38	A	37	GLU	-1	-0.808	-0.878	33.662	-0.145	-0.145	0.000	0.000	0.000	0.000
39	A	38	SER	0	0.102	0.032	29.230	0.001	0.001	0.000	0.000	0.000	0.000
40	A	39	ASN	0	-0.007	-0.009	26.384	0.023	0.023	0.000	0.000	0.000	0.000
41	A	40	THR	0	-0.029	-0.020	29.798	0.008	0.008	0.000	0.000	0.000	0.000
42	A	41	GLY	0	0.017	0.029	32.483	0.007	0.007	0.000	0.000	0.000	0.000
43	A	42	SER	0	-0.041	-0.021	31.351	0.016	0.016	0.000	0.000	0.000	0.000
44	A	43	THR	0	0.052	0.014	32.837	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	44	THR	0	-0.054	-0.026	29.354	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	45	GLY	0	0.048	0.037	26.645	0.010	0.010	0.000	0.000	0.000	0.000
47	A	46	SER	0	-0.068	-0.054	22.949	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	47	ILE	0	-0.044	0.005	18.371	0.005	0.005	0.000	0.000	0.000	0.000
49	A	48	VAL	0	0.038	0.003	15.483	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.070	0.018	11.913	0.042	0.042	0.000	0.000	0.000	0.000
51	A	51	TYR	0	0.014	0.000	7.574	-0.280	-0.280	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.069	-0.040	9.383	-0.236	-0.236	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.026	0.023	11.338	0.048	0.048	0.000	0.000	0.000	0.000
54	A	54	TRP	0	0.003	-0.014	12.121	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.009	-0.002	15.374	0.029	0.029	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.859	-0.913	18.276	-0.297	-0.297	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.014	-0.018	17.816	-0.059	-0.059	0.000	0.000	0.000	0.000
58	A	58	PRO	0	0.029	0.037	20.907	0.034	0.034	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.023	-0.022	23.112	0.015	0.015	0.000	0.000	0.000	0.000
60	A	61	TYR	0	-0.028	-0.016	27.436	0.006	0.006	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.840	-0.893	33.266	-0.124	-0.124	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.707	0.828	36.836	0.152	0.152	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:GLY)